UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[N'-(3-hydroxyphenyl)hydrazino]-4-[[(3Z)-4-oxo-3-(1H-pyrimidin-2-ylidene)cyclohexa-1,5-dien-1-yl]a 3-[N'-(3-hydroxyphenyl)hydrazino…

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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 2.43 -67.81 6 9 1 141 390.379 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-(2,4-dimethoxyphenyl)-2-quinolyl]piperazin-1-yl]cyclobut-3-ene-1,2-dion 3-(cyclopropylamino)-4-[4-[8-(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) 0.87 7.1 -36.25 2 8 1 90 485.564 5 ↓
Mid Mid (pH 6-8) 0.87 7.88 -20.55 1 8 0 93 484.556 5 ↓
Lo Low (pH 4.5-6) 0.87 7.37 -79.54 3 8 2 92 486.572 5 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-(3-thienyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cy 3-(cyclopropylamino)-4-[4-[8-(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) 0.57 6.76 -39.13 2 7 1 85 500.526 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cyclobu 3-(cyclopropylamino)-4-[4-[8-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) 0.98 7.93 -39.3 2 7 1 85 494.497 4 ↓
Mid Mid (pH 6-8) 0.98 8.7 -18.11 1 7 0 88 493.489 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]-1-piperidyl]cyclobut-3- 3-(cyclopropylamino)-4-[4-[[2-(t…

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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) -0.68 3.73 -39.71 3 7 1 94 432.426 4 ↓
Mid Mid (pH 6-8) -0.68 4.51 -21.4 2 7 0 96 431.418 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]cyclobut-3-e 3-(cyclopropylamino)-4-[4-[2-(tr…

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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) -0.69 4.85 -37.82 2 7 1 85 432.426 3 ↓
Mid Mid (pH 6-8) -0.69 5.63 -25.24 1 7 0 88 431.418 3 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-[5-oxo-2-(trifluoromethyl)-1,6-naphthyridin-6-yl]ethyl]piperazin-1-yl]c 3-(cyclopropylamino)-4-[4-[2-[5-…

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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 2.69 -41.29 2 8 1 94 462.452 5 ↓
Mid Mid (pH 6-8) -1.75 4.92 -120.83 3 8 2 95 463.46 5 ↓
Mid Mid (pH 6-8) -1.75 5.68 -75.93 2 8 1 98 462.452 5 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-4-piperidy 3-(cyclopropylamino)-4-[cyclopro…

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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 8.59 -38.29 2 7 1 85 500.545 7 ↓
Mid Mid (pH 6-8) 0.82 9.35 -20.87 1 7 0 88 499.537 7 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazin-1-yl] 3-(cyclopropylamino)-4-[4-[2-[[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) -1.18 1.98 -38.78 3 8 1 97 461.468 6 ↓
Mid Mid (pH 6-8) -1.18 2.75 -21.67 2 8 0 100 460.46 6 ↓
Lo Low (pH 4.5-6) -1.18 4.19 -119.35 4 8 2 98 462.476 6 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(2-methoxyphenyl)benzofuran-2-yl]methyl]piperazin-1-yl]cyclobut-3-ene- 3-(cyclopropylamino)-4-[4-[[5-(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) 0.78 5.78 -33.75 2 7 1 81 458.538 5 ↓
Mid Mid (pH 6-8) 0.78 8.04 -106.97 3 7 2 83 459.546 5 ↓
Mid Mid (pH 6-8) 0.78 8.81 -67.73 2 7 1 85 458.538 5 ↓

Analogs

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Popular Name: 5-chloro-N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]indoline-1-carboxamide 5-chloro-N-[1-[2-(cyclopropylami…

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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) -0.44 4.46 -37.81 3 7 1 88 415.901 2 ↓
Mid Mid (pH 6-8) -0.44 5.24 -21.53 2 7 0 91 414.893 2 ↓

Analogs

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Popular Name: N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]-5-(dimethylsulfamoyl)indoline-1-c N-[1-[2-(cyclopropylamino)-3,4-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) -1.80 1.94 -44.58 3 10 1 126 488.59 4 ↓
Mid Mid (pH 6-8) -1.80 2.72 -28.16 2 10 0 128 487.582 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-3-piperidyl]-5-methylsulfonyl-indoline-1- N-[(3S)-1-[2-(cyclopropylamino)-…

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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) -2.25 1.49 -48.88 3 9 1 122 459.548 3 ↓
Mid Mid (pH 6-8) -2.25 2.27 -31.87 2 9 0 125 458.54 3 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(p-tolyl)benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]cyclobut-3-ene-1,2- 3-(cyclopropylamino)-4-[4-[[5-(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) 1.49 10.09 -105.31 3 6 2 73 457.574 4 ↓
Mid Mid (pH 6-8) 1.49 10.86 -58.57 2 6 1 76 456.566 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(3-fluorophenyl)benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]cyclobut-3-e 3-(cyclopropylamino)-4-[4-[[5-(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) 1.18 9.48 -105.67 3 6 2 73 461.537 4 ↓
Mid Mid (pH 6-8) 1.18 10.25 -60.09 2 6 1 76 460.529 4 ↓

Analogs

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Popular Name: N-[1-[2-(cyclopropylamino)-3,4-dioxo-cyclobuten-1-yl]-4-piperidyl]-5-phenyl-indoline-1-carboxamide N-[1-[2-(cyclopropylamino)-3,4-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) 0.68 7.35 -39.09 3 7 1 88 457.554 3 ↓
Mid Mid (pH 6-8) 0.68 8.13 -23.33 2 7 0 91 456.546 3 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dione 3-[[4-(4-methylpiperidine-1-carb…

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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 5.52 -36.4 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.79 6.29 -20.85 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-[2-(m-tolyl)ethyl]benzamide 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

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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) 0.51 6.54 -38.47 3 6 1 85 432.544 6 ↓
Mid Mid (pH 6-8) 0.51 7.31 -23.33 2 6 0 88 431.536 6 ↓

Analogs

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Popular Name: N-(3,5-dimethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-(3,5-dimethoxyphenyl)-4-[[(2-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) -1.67 3.72 -42.48 3 9 1 109 452.487 7 ↓
Mid Mid (pH 6-8) -1.04 1.91 -24.61 2 9 0 115 451.479 6 ↓

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-[(2-methoxyphenyl)methyl]-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) -2.01 4.58 -39.89 3 8 1 100 436.488 7 ↓
Mid Mid (pH 6-8) -1.37 1.98 -39.85 3 8 1 103 436.488 6 ↓
Mid Mid (pH 6-8) -1.37 2.76 -22 2 8 0 106 435.48 6 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-[(3-methoxyphenyl)methyl]-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) -1.98 4.54 -39.36 3 8 1 100 436.488 7 ↓
Mid Mid (pH 6-8) -1.35 1.95 -39.42 3 8 1 103 436.488 6 ↓
Mid Mid (pH 6-8) -1.35 2.73 -21.67 2 8 0 106 435.48 6 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-benzyl-N-ethyl-4-[[(2-morpholi…

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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 7.84 -39.36 2 7 1 82 434.516 7 ↓
Mid Mid (pH 6-8) -1.23 6.02 -22.09 1 7 0 88 433.508 6 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-acetylphenyl)-4-[[[2-(4-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) 0.12 6.08 -40.85 3 7 1 102 446.527 5 ↓
Mid Mid (pH 6-8) 0.12 6.86 -23.19 2 7 0 105 445.519 5 ↓

Analogs

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Popular Name: N-(3-acetylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(3-acetylphenyl)-4-[[[2-(4-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) 0.10 6.07 -39.98 3 7 1 102 446.527 5 ↓
Mid Mid (pH 6-8) 0.10 6.87 -23.23 2 7 0 105 445.519 5 ↓

Analogs

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Popular Name: N-(4-methylcyclohexyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamid N-(4-methylcyclohexyl)-4-[[[2-(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) 0.20 6.42 -36.2 3 6 1 85 424.565 4 ↓
Mid Mid (pH 6-8) 0.20 6.77 -21.12 2 6 0 88 423.557 4 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-(2-thienylmethyl)benzamide 4-[[[2-(4-methyl-1-piperidyl)-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) -0.18 4.9 -36.01 3 6 1 85 424.546 5 ↓
Mid Mid (pH 6-8) -0.18 5.68 -19.3 2 6 0 88 423.538 5 ↓

Analogs

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Popular Name: N-(3,5-dimethoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]cyclohexanecar N-(3,5-dimethoxyphenyl)-4-[[(3,4…

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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) -0.28 2.8 -32.82 3 8 1 103 442.536 6 ↓
Hi High (pH 8-9.5) -0.28 3.59 -27.97 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -0.28 3.85 -98.17 4 8 2 105 443.544 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(4-ethylphenyl)cyclohexanecarboxami 4-[[(3,4-dioxo-2-pyrrolidin-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) 0.59 5.79 -35.44 3 6 1 85 410.538 5 ↓
Hi High (pH 8-9.5) 0.59 6.42 -24.7 2 6 0 88 409.53 5 ↓
Mid Mid (pH 6-8) 0.59 6.68 -95.96 4 6 2 87 411.546 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(4-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-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) -0.57 3.79 -35.47 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.57 4.41 -23.96 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.57 4.67 -98.74 4 7 2 96 427.545 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1S)-1-phenylethyl]cyclohexanecarb 4-[[(3,4-dioxo-2-pyrrolidin-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) -0.07 5.18 -29.59 3 6 1 85 410.538 5 ↓
Hi High (pH 8-9.5) -0.07 6.12 -21.67 2 6 0 88 409.53 5 ↓
Mid Mid (pH 6-8) -0.07 6.32 -105.75 4 6 2 87 411.546 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1R)-1-phenylethyl]cyclohexanecarb 4-[[(3,4-dioxo-2-pyrrolidin-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) -0.07 5.18 -29.9 3 6 1 85 410.538 5 ↓
Hi High (pH 8-9.5) -0.07 5.97 -23.5 2 6 0 88 409.53 5 ↓
Mid Mid (pH 6-8) -0.07 6.23 -96.88 4 6 2 87 411.546 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(2-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-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) -0.62 3.83 -35.53 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.62 4.44 -24.64 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.62 4.71 -96.19 4 7 2 96 427.545 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexan 4-[[(3,4-dioxo-2-pyrrolidin-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) -0.59 3.79 -35.55 3 7 1 94 426.537 6 ↓
Hi High (pH 8-9.5) -0.59 4.58 -22.29 2 7 0 97 425.529 6 ↓
Mid Mid (pH 6-8) -0.59 4.78 -106.59 4 7 2 96 427.545 6 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]cyclohex N-(3-chloro-4-methoxy-phenyl)-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) 0.34 4.2 -36.16 3 7 1 94 446.955 5 ↓
Hi High (pH 8-9.5) 0.34 4.97 -22.43 2 7 0 97 445.947 5 ↓
Mid Mid (pH 6-8) 0.34 5.24 -108.98 4 7 2 96 447.963 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(2-methoxy-5-methyl-phenyl)cyclohex 4-[[(3,4-dioxo-2-pyrrolidin-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) 0.11 4.29 -30.29 3 7 1 94 426.537 5 ↓
Hi High (pH 8-9.5) 0.11 5.08 -24.29 2 7 0 97 425.529 5 ↓
Mid Mid (pH 6-8) 0.11 5.34 -96.18 4 7 2 96 427.545 5 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(2-methoxyphenyl)cyclohexanecarboxa 4-[[(3,4-dioxo-2-pyrrolidin-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 3.63 -33.74 3 7 1 94 412.51 5 ↓
Hi High (pH 8-9.5) -0.32 4.55 -21.75 2 7 0 97 411.502 5 ↓
Mid Mid (pH 6-8) -0.32 4.83 -106.32 4 7 2 96 413.518 5 ↓

Analogs

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Popular Name: N-benzyl-N-methyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]cyclohexaneca N-benzyl-N-methyl-4-[[[2-(4-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) 0.37 7.89 -36.16 2 6 1 76 438.592 5 ↓
Mid Mid (pH 6-8) 0.37 8.67 -20.63 1 6 0 79 437.584 5 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-(3-methylsulfanylphenyl)cycl 4-[[[2-(4-methyl-1-piperidyl)-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) 0.83 7 -38.39 3 6 1 85 456.632 5 ↓
Hi High (pH 8-9.5) 0.83 7.78 -22.98 2 6 0 88 455.624 5 ↓

Analogs

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Popular Name: 3-[[4-(4-ethylpiperazine-1-carbonyl)cyclohexyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1 3-[[4-(4-ethylpiperazine-1-carbo…

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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 6.42 -83.29 3 7 2 81 432.609 4 ↓
Hi High (pH 8-9.5) -0.76 5.08 -20.31 1 7 0 82 430.593 4 ↓
Mid Mid (pH 6-8) -0.76 4.21 -36.19 2 7 1 79 431.601 4 ↓

Analogs

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Popular Name: N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohex N-(4-methyl-1,3-benzothiazol-2-y…

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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 6.73 -38.21 3 8 1 104 469.587 5 ↓
Hi High (pH 8-9.5) 0.07 4.97 -23.03 2 8 0 110 468.579 4 ↓

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarb N-[(4-methoxyphenyl)methyl]-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) -1.13 2.08 -24.69 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -1.13 2.26 -37.71 3 8 1 103 442.536 6 ↓
Mid Mid (pH 6-8) -1.13 1.3 -40.6 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]methylamino]-4-morpholino-cyclobut-3-ene-1,2-dione 3-[[4-(4-methylpiperidine-1-carb…

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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) -1.82 5.83 -32.53 2 7 1 82 404.531 4 ↓
Hi High (pH 8-9.5) -1.19 4.07 -18.2 1 7 0 88 403.523 3 ↓
Mid Mid (pH 6-8) -1.19 3.47 -37.74 2 7 1 85 404.531 3 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarboxamide N-(4-ethoxyphenyl)-4-[[(2-morpho…

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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) -0.45 2.73 -26.01 2 8 0 106 441.528 6 ↓
Hi High (pH 8-9.5) -0.45 3.69 -20.5 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -0.45 2.87 -33.15 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-(o-tolyl)cyclohexanecarboxamide 4-[[(2-morpholino-3,4-dioxo-cycl…

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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) -1.12 6.26 -37.82 3 7 1 91 412.51 5 ↓
Hi High (pH 8-9.5) -0.48 4.48 -20.79 2 7 0 97 411.502 4 ↓
Mid Mid (pH 6-8) -0.48 3.58 -36.3 3 7 1 94 412.51 4 ↓

Analogs

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Popular Name: N-[2-(3-methyl-2-thienyl)ethyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexane N-[2-(3-methyl-2-thienyl)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
Ref Reference (pH 7) -1.13 5.82 -34.99 3 7 1 91 446.593 7 ↓
Hi High (pH 8-9.5) -0.50 4.04 -23.98 2 7 0 97 445.585 6 ↓

Analogs

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Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-(3-methoxyphenyl)cyclohexanecarboxamid 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

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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) 0.21 4.41 -32.49 3 7 1 94 426.537 5 ↓
Hi High (pH 8-9.5) 0.21 5.19 -27.21 2 7 0 97 425.529 5 ↓

Analogs

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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
Ref Reference (pH 7) -0.93 4.99 -41.23 2 9 1 106 461.583 5 ↓
Hi High (pH 8-9.5) -0.93 5.76 -23.96 1 9 0 109 460.575 5 ↓

Analogs

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Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-(p-tolylmethyl)cyclohexanecarboxamide 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

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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 6.09 -34.15 3 6 1 85 424.565 5 ↓
Hi High (pH 8-9.5) 0.33 6.69 -21.88 2 6 0 88 423.557 5 ↓

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]cyclohexanecarboxa N-(2,5-dimethylphenyl)-4-[[[3,4-…

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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) 1.00 6.64 -30.3 3 6 1 85 424.565 4 ↓
Hi High (pH 8-9.5) 1.00 7.41 -23.89 2 6 0 88 423.557 4 ↓

Analogs

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Popular Name: 4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]-N-[(2-methoxyphenyl)methyl]cyclohexaneca 4-[[[3,4-dioxo-2-(1-piperidyl)cy…

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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 3.81 -38.06 3 7 1 94 440.564 6 ↓
Mid Mid (pH 6-8) -0.11 4.59 -25.79 2 7 0 97 439.556 6 ↓
Mid Mid (pH 6-8) -0.11 5.36 -23.64 2 7 0 97 439.556 6 ↓

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