UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-ethyl-N-[4-(2-morpholinothiazol-4-yl)phenyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-[4-(2-morpholinothiazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 -4.91 -25.06 2 9 0 109 477.546 5 ↓

Analogs

25149463
25149463

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Popular Name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 7.29 -20.47 1 7 0 84 367.405 5 ↓

Analogs

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Popular Name: N-(2-methyl-2-phenyl-propyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide N-(2-methyl-2-phenyl-propyl)-2,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.43 -22.18 3 6 0 95 337.379 4 ↓

Analogs

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Popular Name: 1-[3-(methylamino)-3-oxo-propyl]-2,3-dioxo-4H-quinoxaline-6-carboxylic 1-[3-(methylamino)-3-oxo-propyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 2.92 -48.33 2 8 -1 124 290.255 4 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2,3-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroquinoxaline-6- N-[(3-fluorophenyl)methyl]-2,3-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 6.86 -15.62 2 7 0 95 397.406 5 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2,3-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydroquinoxaline-6- N-[(3-fluorophenyl)methyl]-2,3-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 6.78 -17.35 2 7 0 95 397.406 5 ↓

Analogs

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Popular Name: 6-(5-bromothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-bromothiophene-2-carbonyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 4.38 -13.22 2 5 0 83 351.181 2 ↓
Hi High (pH 8-9.5) 2.90 2.27 -45.1 1 5 -1 86 350.173 2 ↓

Analogs

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Popular Name: 6-(5-methylfuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-methylfuran-2-carbonyl)-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 3.97 -13.28 2 6 0 96 270.244 2 ↓

Analogs

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Popular Name: 6-(2,5-dimethylfuran-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(2,5-dimethylfuran-3-carbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.56 4.44 -15.18 2 6 0 96 284.271 2 ↓
Hi High (pH 8-9.5) 1.46 2.27 -53.6 1 6 -1 99 283.263 2 ↓

Analogs

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Popular Name: 6-(3-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(3-methylthiophene-2-carbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 4.33 -14.3 2 5 0 83 286.312 2 ↓
Hi High (pH 8-9.5) 2.35 2.22 -52.55 1 5 -1 86 285.304 2 ↓

Analogs

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Popular Name: 6-(5-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-methylthiophene-2-carbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 4.56 -14.77 2 5 0 83 286.312 2 ↓
Hi High (pH 8-9.5) 2.19 2.38 -52.63 1 5 -1 86 285.304 2 ↓

Analogs

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Popular Name: 6-(furan-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(furan-3-carbonyl)-1,4-dihydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 2.84 -18.09 2 6 0 96 256.217 2 ↓
Hi High (pH 8-9.5) 1.02 0.65 -56.38 1 6 -1 99 255.209 2 ↓

Analogs

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Popular Name: 6-(3-methylfuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(3-methylfuran-2-carbonyl)-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 3.84 -13.74 2 6 0 96 270.244 2 ↓

Analogs

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Popular Name: 6-(2-methylfuran-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(2-methylfuran-3-carbonyl)-1,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.33 3.62 -15.55 2 6 0 96 270.244 2 ↓
Hi High (pH 8-9.5) 1.24 1.44 -54.38 1 6 -1 99 269.236 2 ↓

Analogs

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Popular Name: 6-(thiophene-3-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(thiophene-3-carbonyl)-1,4-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.75 3.73 -14.72 2 5 0 83 272.285 2 ↓
Hi High (pH 8-9.5) 1.66 1.55 -55.57 1 5 -1 86 271.277 2 ↓

Analogs

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Popular Name: 6-(thiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(thiophene-2-carbonyl)-1,4-dih…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 3.74 -14.98 2 5 0 83 272.285 2 ↓
Hi High (pH 8-9.5) 1.97 1.56 -52.82 1 5 -1 86 271.277 2 ↓

Analogs

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Popular Name: 6-(furan-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(furan-2-carbonyl)-1,4-dihydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 3.15 -13.93 2 6 0 96 256.217 2 ↓

Analogs

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Popular Name: 6-(5-bromofuran-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-bromofuran-2-carbonyl)-1,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 3.88 -11.73 2 6 0 96 335.113 2 ↓

Analogs

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Popular Name: 6-(5-chlorothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-chlorothiophene-2-carbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 4.28 -13.35 2 5 0 83 306.73 2 ↓
Hi High (pH 8-9.5) 2.77 2.17 -45.07 1 5 -1 86 305.722 2 ↓

Analogs

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Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-(5-chloro-2-thienyl)-(met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 4.71 -60.79 4 5 1 82 322.797 3 ↓
Mid Mid (pH 6-8) 1.75 3.51 -12.55 3 5 0 78 321.789 3 ↓

Analogs

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Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-(5-chloro-2-thienyl)-(met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 4.8 -61.19 4 5 1 82 322.797 3 ↓
Mid Mid (pH 6-8) 1.75 3.57 -11.84 3 5 0 78 321.789 3 ↓

Analogs

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Popular Name: 6-[(R)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-hydroxy-[(3R)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 -0.05 -13.93 3 6 0 95 262.265 2 ↓

Analogs

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Popular Name: 6-[(S)-hydroxy-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-hydroxy-[(3R)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 -0.29 -14.73 3 6 0 95 262.265 2 ↓

Analogs

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Popular Name: 6-[(R)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-hydroxy-[(3S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 -0.18 -14.95 3 6 0 95 262.265 2 ↓

Analogs

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Popular Name: 6-[(S)-hydroxy-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-hydroxy-[(3S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 0.03 -14.22 3 6 0 95 262.265 2 ↓

Analogs

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Popular Name: 6-[(R)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-chloro-[(3R)-tetrahydrofu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.13 -13.68 2 5 0 75 280.711 2 ↓

Analogs

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Popular Name: 6-[(S)-chloro-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-chloro-[(3R)-tetrahydrofu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.11 -14.23 2 5 0 75 280.711 2 ↓

Analogs

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Popular Name: 6-[(R)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-chloro-[(3S)-tetrahydrofu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.08 -13.92 2 5 0 75 280.711 2 ↓

Analogs

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Popular Name: 6-[(S)-chloro-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-chloro-[(3S)-tetrahydrofu…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.12 -14.67 2 5 0 75 280.711 2 ↓

Analogs

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Popular Name: 6-[(R)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-bromo-[(3R)-tetrahydrofur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 3.19 -13.37 2 5 0 75 325.162 2 ↓

Analogs

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Popular Name: 6-[(S)-bromo-[(3R)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-bromo-[(3R)-tetrahydrofur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 3.19 -13.93 2 5 0 75 325.162 2 ↓

Analogs

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Popular Name: 6-[(R)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(R)-bromo-[(3S)-tetrahydrofur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 3.13 -13.68 2 5 0 75 325.162 2 ↓

Analogs

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Popular Name: 6-[(S)-bromo-[(3S)-tetrahydrofuran-3-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione 6-[(S)-bromo-[(3S)-tetrahydrofur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 3.2 -14.42 2 5 0 75 325.162 2 ↓

Analogs

39268600
39268600

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Popular Name: 6-Methoxyquinoxaline-2,3-diol 6-Methoxyquinoxaline-2,3-diol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.23 0.79 -11.78 2 5 0 75 192.174 1 ↓

Analogs

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Popular Name: N-(4-bromophenyl)-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-(4-bromophenyl)-1,4-dimethyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 5.46 -39.83 0 7 -1 92 423.268 3 ↓
Mid Mid (pH 6-8) 2.31 5.33 -16.78 1 7 0 90 424.276 3 ↓

Analogs

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Popular Name: N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-[3,5-bis(trifluoromethyl)pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 6.9 -34.62 0 7 -1 92 480.366 5 ↓
Lo Low (pH 4.5-6) 3.22 6.83 -20.36 1 7 0 90 481.374 5 ↓

Analogs

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Popular Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,4-dimethyl-quinoxaline-2,3-dione 6-[4-(1,3-benzodioxol-5-ylmethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 4.77 -22.08 0 10 0 103 472.523 4 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 7.33 -26.99 1 10 0 117 455.496 4 ↓
Hi High (pH 8-9.5) 0.89 7.4 -53.54 0 10 -1 119 454.488 4 ↓

Analogs

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Popular Name: N-[3-(4-benzylpiperazin-1-yl)propyl]-1,4-dimethyl-2,3-dioxo-quinoxaline-6-sulfonamide N-[3-(4-benzylpiperazin-1-yl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 7.04 -63.1 2 9 1 98 486.618 8 ↓
Mid Mid (pH 6-8) 1.40 7.1 -56.59 2 9 1 98 486.618 8 ↓
Mid Mid (pH 6-8) 1.40 4.72 -20.35 1 9 0 97 485.61 8 ↓

Analogs

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Popular Name: N-(4-butylphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide N-(4-butylphenyl)-1-ethyl-2,3-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 9.1 -18.46 2 6 0 84 365.433 6 ↓

Analogs

36163026
36163026
6900314
6900314

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Popular Name: 6-(4-cyclohexylpiperazin-1-yl)sulfonyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione 6-(4-cyclohexylpiperazin-1-yl)su…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 2.45 -14.82 2 8 0 106 406.508 3 ↓
Hi High (pH 8-9.5) 2.10 0.31 -52.36 1 8 -1 109 405.5 3 ↓
Mid Mid (pH 6-8) 2.06 4.9 -204.23 3 8 3 104 407.516 3 ↓

Analogs

36163023
36163023

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Popular Name: 6-(4-cyclohexylpiperazin-1-yl)sulfonyl-1,4,7-trimethyl-quinoxaline-2,3-dione 6-(4-cyclohexylpiperazin-1-yl)su…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 5.84 -15.79 0 8 0 85 434.562 3 ↓

Analogs

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Popular Name: 1-ethyl-N-(4-methylsulfanylphenyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide 1-ethyl-N-(4-methylsulfanylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 -1.07 -20.31 2 6 0 84 355.419 4 ↓

Analogs

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Popular Name: N-(3-benzyl-4-methoxy-phenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide N-(3-benzyl-4-methoxy-phenyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 0.16 -21.19 2 7 0 93 429.476 6 ↓

Analogs

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Popular Name: 1-ethyl-6-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)-4H-quinoxaline-2,3-dione 1-ethyl-6-(9-thia-4-azabicyclo[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.83 7.3 -18.42 1 6 0 75 355.419 2 ↓

Analogs

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Popular Name: N'-(3-chlorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbohydrazide N'-(3-chlorophenyl)-1-ethyl-2,3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6.21 -19.69 3 7 0 96 358.785 4 ↓

Analogs

35504498
35504498
35504504
35504504
35504507
35504507

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Popular Name: 3-(2-chlorophenyl)-N-(1,4-dimethyl-2,3-dioxo-quinoxalin-6-yl)-5-methyl-isoxazole-4-carboxamide 3-(2-chlorophenyl)-N-(1,4-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 9.24 -21.94 1 8 0 99 424.844 3 ↓

Analogs

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Popular Name: 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic 2-[7-[3-(acetamidomethyl)pyrrol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 76 0.33 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.33 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.33 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 76 0.33 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 76 0.33 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 76 0.33 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 76 0.33 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 76 0.33 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 4800 0.25 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 4800 0.25 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 4800 0.25 Binding ≤ 10μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 4800 0.25 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 4800 0.25 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 76 0.33 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 76 0.33 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 76 0.33 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 76 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.18 7.27 -52.26 2 9 -1 129 423.327 6 ↓
Hi High (pH 8-9.5) 0.73 5.12 -106.81 1 9 -2 132 422.319 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl] 2-[2,3-dioxo-7-[3-[(phenylcarbam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.21 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.21 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.21 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.21 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 15 0.30 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 15 0.30 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 15 0.30 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 15 0.30 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 3400 0.21 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 3400 0.21 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 3400 0.21 Binding ≤ 10μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 3400 0.21 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 3400 0.21 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 15 0.30 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 15 0.30 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 15 0.30 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 15 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 9.62 -53.86 3 10 -1 141 500.413 7 ↓
Hi High (pH 8-9.5) 2.71 7.48 -108.95 2 10 -2 144 499.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[7-[3-[[(4-bromophenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxa 2-[7-[3-[[(4-bromophenyl)carbamo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 110 0.26 Binding ≤ 1μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 110 0.26 Binding ≤ 1μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 110 0.26 Binding ≤ 1μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 110 0.26 Binding ≤ 1μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 110 0.26 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 4 0.32 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 4 0.32 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 4 0.32 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 4 0.32 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 110 0.26 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 110 0.26 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 110 0.26 Binding ≤ 10μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 110 0.26 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 110 0.26 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 4 0.32 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 4 0.32 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 4 0.32 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 4 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 10.25 -52.47 3 10 -1 141 579.309 7 ↓
Hi High (pH 8-9.5) 3.52 8.11 -107.23 2 10 -2 144 578.301 7 ↓

Parameters Provided:

ring.id = 8634
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 8634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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