UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[1-[acetyl(tert-butyl)amino]-4-hydroxy-2,5-dioxo-pyrrol-3-yl]pyridin-1-ium-3-carboxylic 1-[1-[acetyl(tert-butyl)amino]-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
Lo Low (pH 4.5-6) -5.01 7.58 -46.55 0 9 0 119 347.327 4 ↓

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Popular Name: ethyl ethyl

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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
Lo Low (pH 4.5-6) -4.74 8.7 -15.37 0 9 0 105 376.389 6 ↓

Analogs

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Popular Name: 1-[1-[acetyl(tert-butyl)amino]-4-hydroxy-2,5-dioxo-pyrrol-3-yl]pyridin-1-ium-3-carboxamide 1-[1-[acetyl(tert-butyl)amino]-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
Lo Low (pH 4.5-6) -5.25 3.93 -16.18 2 9 0 122 347.351 4 ↓

Analogs

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Popular Name: 6-anilino-5-(2-hydroxy-3,4-dioxo-cyclobuten-1-yl)-1,3-dimethyl-pyrimidine-2,4-dione 6-anilino-5-(2-hydroxy-3,4-dioxo…

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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) 0.92 5.87 -39.36 1 8 -1 113 326.288 3 ↓

Analogs

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Popular Name: 3-(N',N'-dimethylhydrazino)-4-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)cyclobut-3-ene-1,2-dione 3-(N',N'-dimethylhydrazino)-4-(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) 0.82 6.32 -24.77 1 7 0 76 326.356 4 ↓

Analogs

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Popular Name: 3-(dimethylamino)-4-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)cyclobut-3-ene-1,2-dione 3-(dimethylamino)-4-(1,5-dimethy…

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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) 1.06 7.31 -26.79 0 6 0 64 311.341 3 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-(hexylamino)-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-(hexylamino…

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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) 5.79 10.74 -50.02 1 6 -1 91 419.501 9 ↓
Mid Mid (pH 6-8) 5.15 11.58 -16.82 2 6 0 85 420.509 10 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-[[(1S)-1-methylpropyl]amino]-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-[[(1S)-1-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) 4.58 9.59 -8.21 2 6 0 85 392.455 7 ↓
Mid Mid (pH 6-8) 4.55 9.3 -50.62 1 6 -1 91 391.447 6 ↓
Mid Mid (pH 6-8) 3.55 7.74 -11.98 1 6 0 85 392.455 6 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-[[(1R)-1-methylpropyl]amino]-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-[[(1R)-1-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) 4.58 9.7 -7.82 2 6 0 85 392.455 7 ↓
Mid Mid (pH 6-8) 3.55 7.74 -12.39 1 6 0 85 392.455 6 ↓
Mid Mid (pH 6-8) 4.55 9.29 -50.66 1 6 -1 91 391.447 6 ↓

Analogs

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Popular Name: 3-(cyclohexylamino)-N-(4-ethoxyphenyl)-1,4-dioxo-naphthalene-2-carboxamide 3-(cyclohexylamino)-N-(4-ethoxyp…

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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) 4.79 8.93 -49.1 1 6 -1 91 417.485 5 ↓
Lo Low (pH 4.5-6) 5.28 10.58 -8.2 2 6 0 85 418.493 6 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-(ethylamino)-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-(ethylamino…

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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) 3.08 8.49 -17.21 2 6 0 85 364.401 6 ↓
Mid Mid (pH 6-8) 3.71 4.95 -47.11 1 6 -1 91 363.393 5 ↓
Mid Mid (pH 6-8) 2.71 5.98 -14.28 1 6 0 85 364.401 5 ↓

Analogs

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Popular Name: N-[3-(3-chloroanilino)-1,4-dioxo-2-naphthyl]acetamide N-[3-(3-chloroanilino)-1,4-dioxo…

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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) 2.22 6.14 -14.2 1 5 0 76 340.766 2 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-5-oxo-7H-benzo[a]phenazine-6-carboxamide N-(4-ethoxyphenyl)-5-oxo-7H-benz…

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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) 5.36 7.87 -58.25 1 6 -1 87 408.437 4 ↓
Mid Mid (pH 6-8) 5.36 7.1 -17.24 2 6 0 84 409.445 4 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-(methylamino)-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-(methylamin…

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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) 2.89 7 -49.47 1 6 -1 91 349.366 4 ↓
Hi High (pH 8-9.5) 3.34 6.75 -50.42 1 6 -1 91 349.366 4 ↓
Lo Low (pH 4.5-6) 2.70 6.67 -17.3 2 6 0 85 350.374 5 ↓

Analogs

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Popular Name: 3-(tert-butylamino)-N-(4-ethoxyphenyl)-1,4-dioxo-naphthalene-2-carboxamide 3-(tert-butylamino)-N-(4-ethoxyp…

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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) 4.07 7.39 -46.77 1 6 -1 91 391.447 5 ↓
Lo Low (pH 4.5-6) 3.89 9.16 -7.98 2 6 0 85 392.455 6 ↓

Analogs

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Popular Name: N-[3-(hexylamino)-1,4-dioxo-2-naphthyl]acetamide N-[3-(hexylamino)-1,4-dioxo-2-na…

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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 5.54 -12.21 1 5 0 76 314.385 6 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-(hydroxyamino)-1,4-dioxo-naphthalene-2-carboxamide N-(4-ethoxyphenyl)-3-(hydroxyami…

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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 5.82 -51.91 2 7 -1 111 351.338 4 ↓
Hi High (pH 8-9.5) 2.57 6.84 -132.87 1 7 -2 114 350.33 4 ↓
Lo Low (pH 4.5-6) 2.02 4.09 -12.84 2 7 0 105 352.346 4 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-1,4-dioxo-3-(p-tolylmethylamino)naphthalene-2-carboxamide N-(4-ethoxyphenyl)-1,4-dioxo-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) 4.74 11.55 -51.62 1 6 -1 91 439.491 6 ↓
Hi High (pH 8-9.5) 5.19 11.31 -52.63 1 6 -1 91 439.491 6 ↓

Analogs

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Popular Name: 3-(diethylamino)-N-(4-ethoxyphenyl)-1,4-dioxo-naphthalene-2-carboxamide 3-(diethylamino)-N-(4-ethoxyphen…

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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) 3.70 10.04 -13.35 1 6 0 76 392.455 7 ↓

Analogs

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Popular Name: 2-(3-methylanilino)benzo[f][1,3]benzoxazole-4,9-dione 2-(3-methylanilino)benzo[f][1,3]…

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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) 3.90 6.64 -12.06 1 5 0 72 304.305 2 ↓

Analogs

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Popular Name: 2-[4-(trifluoromethoxy)anilino]benzo[f][1,3]benzoxazole-4,9-dione 2-[4-(trifluoromethoxy)anilino]b…

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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 5.76 -10.91 1 6 0 81 374.274 4 ↓

Analogs

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Popular Name: 3-(benzylamino)-N-(4-ethoxyphenyl)-1,4-dioxo-naphthalene-2-carboxamide 3-(benzylamino)-N-(4-ethoxypheny…

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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) 4.29 10.87 -51.39 1 6 -1 91 425.464 6 ↓
Hi High (pH 8-9.5) 4.74 10.62 -52.46 1 6 -1 91 425.464 6 ↓

Analogs

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Popular Name: 3-(N-ethylanilino)-1,4-dioxo-N-phenyl-naphthalene-2-carboxamide 3-(N-ethylanilino)-1,4-dioxo-N-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) 4.59 11.6 -12.44 1 5 0 66 396.446 5 ↓
Mid Mid (pH 6-8) 0.00 11.57 -15.55 1 5 0 66 397.454 4 ↓

Analogs

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Popular Name: 3-(3-chloroanilino)-N-(4-ethoxyphenyl)-1,4-dioxo-naphthalene-2-carboxamide 3-(3-chloroanilino)-N-(4-ethoxyp…

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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) 5.24 9.87 -48.01 1 6 -1 91 445.882 5 ↓
Hi High (pH 8-9.5) 5.69 11.09 -50.34 1 6 -1 91 445.882 5 ↓

Analogs

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Popular Name: methylBLAHdione methylBLAHdione

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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) 2.48 9.18 -6.27 0 2 0 34 250.297 0 ↓

Analogs

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Popular Name: 4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-hydroxy-4-oxo-cyclobut-2-en-1-ylidene]amino]b 4-[(Z)-[3-(1,5-dimethyl-3-oxo-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) 3.06 9.67 -118.35 0 8 -2 120 401.378 4 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-4,5-diphenyl-3-(4-propylphenyl)imidazol-2-one 1-(4-fluorophenyl)-4,5-diphenyl-…

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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) 7.07 18.75 -10.24 0 3 0 27 448.541 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-4,5-diphenyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one 1-(4-fluorophenyl)-4,5-diphenyl-…

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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) 9.01 18.43 -9.31 0 3 0 27 506.524 6 ↓

Analogs

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Popular Name: 3-(1-benzyl-2-phenyl-indol-3-yl)-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione 3-(1-benzyl-2-phenyl-indol-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) 6.14 17.52 -10.64 0 4 0 51 482.583 6 ↓

Analogs

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Popular Name: 3-(N-benzylanilino)-4-(1-methyl-2-phenyl-indol-3-yl)cyclobut-3-ene-1,2-dione 3-(N-benzylanilino)-4-(1-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) 3.27 15.69 -25.94 1 4 1 45 469.564 5 ↓
Mid Mid (pH 6-8) 6.66 17.94 -12.97 0 4 0 42 468.556 6 ↓

Analogs

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Popular Name: 4-chloro-N-[2-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3,4-dioxo-cyclobuten-1-yl]benzohydrazide 4-chloro-N-[2-(1,5-dimethyl-3-ox…

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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) 2.16 10.67 -28.47 2 8 0 107 436.855 4 ↓

Analogs

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Popular Name: ethyl(methyl)BLAHdione ethyl(methyl)BLAHdione

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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) 2.60 6.78 -9.97 0 4 0 53 270.284 1 ↓

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Popular Name: ethyl(methyl)BLAHdione ethyl(methyl)BLAHdione

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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) 2.60 6.78 -10.13 0 4 0 53 270.284 1 ↓

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Popular Name: ethyl(methyl)BLAHdione ethyl(methyl)BLAHdione

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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) 2.60 6.68 -10.03 0 4 0 53 270.284 1 ↓

Analogs

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Popular Name: N-[3-(4-benzylpyridin-1-ium-1-yl)-4-hydroxy-2,5-dioxo-pyrrol-1-yl]-4-methyl-benzenesulfonamide N-[3-(4-benzylpyridin-1-ium-1-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) -0.32 7.76 -30.95 1 8 0 112 449.488 6 ↓
Hi High (pH 8-9.5) -0.32 9.37 -81.76 0 8 -1 114 448.48 6 ↓

Analogs

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Popular Name: 4-bromo-5-[(2,4-dichloro-5-methyl-phenyl)sulfanylmethyl]-1-methyl-2-phenyl-pyrazol-3-one 4-bromo-5-[(2,4-dichloro-5-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) 5.84 12.22 -15.11 0 3 0 27 458.208 4 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide N-(2-chlorophenyl)-1,5-dimethyl-…

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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) 2.85 8.69 -16.94 1 5 0 56 341.798 3 ↓

Analogs

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Popular Name: N-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-yl-pyrrol-1-yl)benzamide N-(3-hydroxy-2,5-dioxo-4-pyridin…

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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) -2.56 5.01 -31.27 1 7 0 95 309.281 3 ↓
Hi High (pH 8-9.5) -2.49 3.33 -80.72 0 7 -1 101 308.273 3 ↓
Lo Low (pH 4.5-6) -5.39 5.86 -16.14 1 7 0 87 310.289 3 ↓

Analogs

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Popular Name: N-[3-hydroxy-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-pyrrol-1-yl]-N-pyrimidin-2-yl-acetamide N-[3-hydroxy-4-(3-methylpyridin-…

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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) -3.71 8.43 -32.2 0 9 0 112 339.311 3 ↓

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Popular Name: N-[3-hydroxy-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-pyrrol-1-yl]-N-(p-tolylsulfonyl)acetamide N-[3-hydroxy-4-(3-methylpyridin-…

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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 7.24 -27.75 0 9 0 120 415.427 4 ↓

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Popular Name: 2-[3-(4-tert-butylpyridin-1-ium-1-yl)-4-hydroxy-2,5-dioxo-pyrrol-1-yl]ethyl 2-[3-(4-tert-butylpyridin-1-ium-…

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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) -1.62 7.3 -23.89 0 7 0 92 332.356 6 ↓
Lo Low (pH 4.5-6) -4.72 8.13 -12.5 0 7 0 85 333.364 6 ↓

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Popular Name: 1,5-dimethyl-N-(m-tolyl)-3-oxo-2-phenyl-pyrazole-4-carboxamide 1,5-dimethyl-N-(m-tolyl)-3-oxo-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) 2.64 8.73 -16.56 1 5 0 56 321.38 3 ↓

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Popular Name: N-(3,4-dichlorophenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide N-(3,4-dichlorophenyl)-1,5-dimet…

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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) 3.50 9.01 -14.02 1 5 0 56 376.243 3 ↓

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Popular Name: methyl 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) 2.51 8.56 -20.44 0 5 0 53 371.256 6 ↓

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Popular Name: (1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl (1-methyl-3-oxo-2-phenyl-pyrazol…

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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) 2.44 6.9 -21.58 1 7 0 75 353.378 6 ↓

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Popular Name: N-(4-isopropylphenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide N-(4-isopropylphenyl)-1,5-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) 3.73 9.95 -16.05 1 5 0 56 349.434 4 ↓

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Popular Name: N-(4-chlorophenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide N-(4-chlorophenyl)-1,5-dimethyl-…

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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) 2.89 8.55 -14.58 1 5 0 56 341.798 3 ↓

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Popular Name: (1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl (1-methyl-3-oxo-2-phenyl-pyrazol…

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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) 2.81 8.47 -21.79 1 6 0 65 337.379 5 ↓

Analogs

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Popular Name: O-[(5-bromo-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl] O-[(5-bromo-1-methyl-3-oxo-2-phe…

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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) 4.56 9.33 -17.53 1 5 0 48 452.761 6 ↓

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Popular Name: N-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxamide N-(4-fluorophenyl)-1,5-dimethyl-…

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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) 2.38 8.1 -14.93 1 5 0 56 325.343 3 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = mcc
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'mcc' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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