UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3375743
3375743

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Popular Name: N-(1-adamantylmethyl)-2-(oxo-propyl-BLAHyl)sulfanyl-acetamide N-(1-adamantylmethyl)-2-(oxo-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) 4.72 0.13 -12.29 1 7 0 81 465.623 7 ↓

Analogs

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Popular Name: 4-[(allyl-oxo-BLAHyl)sulfanylmethyl]-N-phenyl-benzamide 4-[(allyl-oxo-BLAHyl)sulfanylmet…

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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) 4.93 1.97 -18.08 1 7 0 81 467.554 7 ↓

Analogs

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Popular Name: allyl-(8-quinolylmethylsulfanyl)BLAHone allyl-(8-quinolylmethylsulfanyl)…

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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) 4.00 2 -15.57 0 6 0 65 399.479 5 ↓

Analogs

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Popular Name: allyl-(2-phenylsulfonylethylsulfanyl)BLAHone allyl-(2-phenylsulfonylethylsulf…

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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) 2.94 -1.33 -21.16 0 7 0 86 426.523 7 ↓

Analogs

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Popular Name: 4-methyl-1-[[3-(2-oxopyrrolidin-1-yl)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-methyl-1-[[3-(2-oxopyrrolidin-…

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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) 1.58 11.36 -18.72 1 8 0 85 388.431 4 ↓

Analogs

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Popular Name: 1-[[[(1R)-indan-1-yl]-prop-2-ynyl-amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[[(1R)-indan-1-yl]-prop-2-yny…

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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 13.06 -10.94 0 6 0 55 397.482 4 ↓

Analogs

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Popular Name: 1-[[[(1S)-indan-1-yl]-prop-2-ynyl-amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[[(1S)-indan-1-yl]-prop-2-yny…

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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 13.37 -12.75 0 6 0 55 397.482 4 ↓

Analogs

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Popular Name: 1-[(4-chloro-2-methyl-anilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[(4-chloro-2-methyl-anilino)me…

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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) 3.67 12.47 -10.81 1 6 0 64 367.84 4 ↓

Analogs

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Popular Name: 2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzamide 2-[(4-ethyl-5-oxo-[1,2,4]triazol…

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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) 1.39 8.35 -17.47 3 8 0 107 362.393 5 ↓

Analogs

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Popular Name: 4-ethyl-1-[(2-isopropylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-ethyl-1-[(2-isopropylanilino)m…

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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) 3.61 13.23 -9.99 1 6 0 64 361.449 5 ↓

Analogs

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Popular Name: 4-ethyl-1-[(2,3,4-trifluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-ethyl-1-[(2,3,4-trifluoroanili…

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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) 2.97 11.38 -16.68 1 6 0 64 373.338 4 ↓

Analogs

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Popular Name: 1-[(2,5-difluoroanilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[(2,5-difluoroanilino)methyl]-…

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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) 2.88 11.33 -11.22 1 6 0 64 355.348 4 ↓

Analogs

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Popular Name: 1-[(3,4-difluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[(3,4-difluoroanilino)methyl]-…

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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) 2.50 10.35 -14.56 1 6 0 64 341.321 3 ↓

Analogs

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Popular Name: 4-ethyl-1-[(tetralin-5-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-ethyl-1-[(tetralin-5-ylamino)m…

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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) 3.78 13.79 -10.2 1 6 0 64 373.46 4 ↓

Analogs

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Popular Name: 4-ethyl-1-[(2-fluoro-4-methyl-anilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-ethyl-1-[(2-fluoro-4-methyl-an…

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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) 3.16 11.94 -12.19 1 6 0 64 351.385 4 ↓

Analogs

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Popular Name: 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[(5-butyl-1,2,4-oxadiazol-3-yl…

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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) 3.99 11.71 -13.15 0 8 0 91 398.492 8 ↓

Analogs

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Popular Name: 1-[(2-acetylanilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[(2-acetylanilino)methyl]-4-et…

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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) 2.47 11.98 -15.89 1 7 0 81 361.405 5 ↓

Analogs

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Popular Name: 4-butyl-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-ethyl]sulfanyl-[1,2,4]triazolo[4,5-a]quinazo 4-butyl-1-[2-[(2S,6R)-2,6-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) 3.16 12.55 -12.92 0 8 0 82 429.546 6 ↓

Analogs

3349168
3349168
9507201
9507201
9507202
9507202

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Popular Name: 4-(3,5-dimethylphenyl)-1-[2-[(3R,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-[1,2,4]triazolo[ 4-(3,5-dimethylphenyl)-1-[2-[(3R…

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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) 5.30 17.07 -15.9 0 7 0 73 475.618 4 ↓

Analogs

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Popular Name: (4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)methyl (4-methyl-5-oxo-[1,2,4]triazolo[…

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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 10.41 -13.89 0 9 0 105 339.311 4 ↓

Analogs

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Popular Name: 1-[2-(azocan-1-yl)-2-oxo-ethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,5-a]quinazolin-5-one 1-[2-(azocan-1-yl)-2-oxo-ethyl]s…

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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) 4.59 15.48 -17.63 0 8 0 82 477.59 5 ↓

Analogs

12631942
12631942
12631945
12631945

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Popular Name: 2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1R)-1-methylhexyl] 2-[[4-(3-methoxyphenyl)-5-oxo-[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) 5.20 14.76 -18.02 1 8 0 91 479.606 10 ↓

Analogs

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Popular Name: 2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1S)-1-methylhexyl] 2-[[4-(3-methoxyphenyl)-5-oxo-[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) 5.20 14.76 -18.11 1 8 0 91 479.606 10 ↓

Analogs

12631942
12631942
12631945
12631945

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Popular Name: N-[(1S)-1,4-dimethylpentyl]-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulf N-[(1S)-1,4-dimethylpentyl]-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) 4.68 14.49 -18.05 1 8 0 91 479.606 9 ↓

Analogs

12631942
12631942
12631945
12631945

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Popular Name: N-[(1R)-1,4-dimethylpentyl]-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulf N-[(1R)-1,4-dimethylpentyl]-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) 4.68 14.49 -17.99 1 8 0 91 479.606 9 ↓

Analogs

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Popular Name: 2-[[5-oxo-4-(p-tolyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile 2-[[5-oxo-4-(p-tolyl)-[1,2,4]tri…

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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) 4.83 16.9 -19.86 0 6 0 76 423.501 4 ↓

Analogs

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Popular Name: 2-[[5-oxo-4-(p-tolyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-prop-2-ynyl-acetamide 2-[[5-oxo-4-(p-tolyl)-[1,2,4]tri…

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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) 2.79 12.54 -16.57 1 7 0 81 403.467 5 ↓

Analogs

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Popular Name: 1-[[5-(2-furyl)isoxazol-3-yl]methylsulfanyl]-4-(p-tolyl)-[1,2,4]triazolo[4,5-a]quinazolin-5-one 1-[[5-(2-furyl)isoxazol-3-yl]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) 4.90 15.85 -16.68 0 8 0 91 455.499 5 ↓

Analogs

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Popular Name: N-[(1R)-1-methylhexyl]-2-[[5-oxo-4-(p-tolyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetamid N-[(1R)-1-methylhexyl]-2-[[5-oxo…

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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) 5.41 16.14 -16.16 1 7 0 81 463.607 9 ↓

Analogs

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Popular Name: N-[(1S)-1-methylhexyl]-2-[[5-oxo-4-(p-tolyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetamid N-[(1S)-1-methylhexyl]-2-[[5-oxo…

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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) 5.41 16.14 -16.18 1 7 0 81 463.607 9 ↓

Analogs

10144719
10144719

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 5.41 17.84 -20.05 0 6 0 76 437.528 4 ↓

Analogs

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-(3-thien 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 4.45 17.06 -17.18 0 7 0 73 489.626 6 ↓

Analogs

9501446
9501446

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Popular Name: 1-[2-(azocan-1-yl)-2-oxo-ethyl]sulfanyl-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,5-a]quinazolin-5-on 1-[2-(azocan-1-yl)-2-oxo-ethyl]s…

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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) 5.38 17.86 -16.06 0 7 0 73 475.618 4 ↓

Analogs

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(o-tolylmethyl)ac 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 5.02 16.5 -16.41 1 7 0 81 483.597 6 ↓

Analogs

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1R)-1-methylhex 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 6.00 16.8 -16.31 1 7 0 81 477.634 9 ↓

Analogs

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1S)-1-methylhex 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 6.00 17.08 -16.34 1 7 0 81 477.634 9 ↓

Analogs

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Popular Name: 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(2-fluorophenyl) 2-[[4-(2,4-dimethylphenyl)-5-oxo…

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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) 4.73 15.73 -17.77 1 7 0 81 487.56 6 ↓

Analogs

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Popular Name: 4-methyl-1-[(5-methyl-4-oxo-6-phenyl-thieno[2,3-d]pyrimidin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]quina 4-methyl-1-[(5-methyl-4-oxo-6-ph…

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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) 3.75 15.39 -23.79 0 8 0 87 454.515 3 ↓

Analogs

10144719
10144719

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Popular Name: 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile 2-[[4-(2,6-dimethylphenyl)-5-oxo…

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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) 5.60 17.54 -20.23 0 6 0 76 437.528 4 ↓

Analogs

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Popular Name: (4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)methyl (4-methyl-5-oxo-[1,2,4]triazolo[…

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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) 2.65 12.4 -18.64 0 9 0 105 389.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(azocan-1-yl)-2-oxo-ethyl]sulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,5-a]quinazolin 1-[2-(azocan-1-yl)-2-oxo-ethyl]s…

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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) 4.67 17.24 -14.12 0 8 0 82 491.617 6 ↓

Analogs

12633349
12633349
12633352
12633352

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Popular Name: 2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1R)-1-meth 2-[[4-[(2-methoxyphenyl)methyl]-…

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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) 5.29 16.46 -14.38 1 8 0 91 493.633 11 ↓

Analogs

20864375
20864375
8746886
8746886
8746887
8746887
12633349
12633349

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Popular Name: 2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1S)-1-meth 2-[[4-[(2-methoxyphenyl)methyl]-…

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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) 5.29 15.62 -14.1 1 8 0 91 493.633 11 ↓

Analogs

9558813
9558813
9558890
9558890

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Popular Name: 1-[2-(azocan-1-yl)-2-oxo-ethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,5-a]quinazolin-5-on 1-[2-(azocan-1-yl)-2-oxo-ethyl]s…

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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) 5.59 17.87 -16.26 0 7 0 73 475.618 4 ↓

Analogs

24272119
24272119

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Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[2-(o-tolyl)ethyl 2-[[4-(2,5-dimethylphenyl)-5-oxo…

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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) 5.63 17.22 -18.55 1 7 0 81 497.624 7 ↓

Analogs

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Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(o-tolylmethyl)ac 2-[[4-(2,5-dimethylphenyl)-5-oxo…

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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) 5.23 16.79 -16.62 1 7 0 81 483.597 6 ↓

Analogs

9558858
9558858
9558859
9558859
9558873
9558873
9558880
9558880

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Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1R)-1-methylhex 2-[[4-(2,5-dimethylphenyl)-5-oxo…

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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) 6.21 17.09 -16.63 1 7 0 81 477.634 9 ↓

Analogs

9558858
9558858
9558859
9558859
9558873
9558873
9558880
9558880

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Popular Name: 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1S)-1-methylhex 2-[[4-(2,5-dimethylphenyl)-5-oxo…

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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) 6.21 17.09 -16.63 1 7 0 81 477.634 9 ↓

Analogs

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Popular Name: 1-[[isopentyl(methyl)amino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[isopentyl(methyl)amino]methy…

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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) 2.87 12.87 -51.69 1 6 1 57 328.44 5 ↓
Mid Mid (pH 6-8) 2.87 10.68 -11.2 0 6 0 55 327.432 5 ↓

Analogs

12017399
12017399

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Popular Name: (methyl-oxo-BLAHyl)methyl (methyl-oxo-BLAHyl)methyl

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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) 3.32 1.96 -14.43 1 9 0 108 439.516 7 ↓

Parameters Provided:

ring.id = 2049
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 = 2049 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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