UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3R)-3-methylpiperidine-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) -0.80 5.52 -36.29 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.3 -20.67 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: 3-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dion 3-[[4-[(3S)-3-methylpiperidine-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) -0.80 5.51 -36.49 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.80 6.28 -20.98 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: N-[(4-dimethylaminophenyl)methyl]-4-[[[3,4-dioxo-2-(1-piperidyl)cyclobuten-1-yl]amino]methyl]benzami N-[(4-dimethylaminophenyl)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) -0.22 5.53 -36.92 3 7 1 88 447.559 6 ↓
Mid Mid (pH 6-8) -0.22 4.73 -39.77 3 7 1 88 447.559 6 ↓
Mid Mid (pH 6-8) -0.22 6.3 -21.74 2 7 0 91 446.551 6 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-(4-acetylphenyl)-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) -1.18 3.01 -26.43 2 8 0 114 433.464 5 ↓
Mid Mid (pH 6-8) -1.18 2.23 -46.01 3 8 1 111 434.472 5 ↓

Analogs

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

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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) -0.26 3.85 -24.44 2 7 0 97 419.481 4 ↓
Mid Mid (pH 6-8) -0.26 3.07 -42.96 3 7 1 94 420.489 4 ↓
Mid Mid (pH 6-8) -0.26 3.85 -39.77 3 7 1 94 420.489 4 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-(p-tolyl)benzamide 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) -0.63 3.19 -24.4 2 7 0 97 405.454 4 ↓
Mid Mid (pH 6-8) -0.63 2.41 -42.86 3 7 1 94 406.462 4 ↓
Mid Mid (pH 6-8) -0.63 3.2 -39.74 3 7 1 94 406.462 4 ↓

Analogs

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Popular Name: 3-[[4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl 3-[[4-(1,2-dihydroimidazo[1,2-a]…

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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 9.16 -52.45 2 8 1 94 470.553 3 ↓
Mid Mid (pH 6-8) 0.21 9.94 -35.61 1 8 0 97 469.545 3 ↓
Mid Mid (pH 6-8) -0.43 12.14 -74.66 3 8 2 92 471.561 4 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-(3-pyridylmethyl)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) -1.31 4 -37.95 3 7 1 98 419.505 5 ↓
Mid Mid (pH 6-8) -1.31 4.78 -21.07 2 7 0 101 418.497 5 ↓

Analogs

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Popular Name: N-(3-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(3-methoxyphenyl)-4-[[[2-(4-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) 0.25 4.96 -40.58 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.25 5.74 -24.45 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-methoxyphenyl)-4-[[[2-(4-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) 0.28 4.97 -38.66 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.28 5.74 -21.8 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benz N-[(2-chlorophenyl)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) 0.55 6.2 -36.83 3 6 1 85 452.962 5 ↓
Mid Mid (pH 6-8) 0.55 6.98 -20.32 2 6 0 88 451.954 5 ↓

Analogs

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Popular Name: 3-[[4-(indoline-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2-dione 3-[[4-(indoline-1-carbonyl)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) 0.46 7.33 -41.16 2 6 1 76 430.528 3 ↓
Mid Mid (pH 6-8) 0.46 8.11 -24.68 1 6 0 79 429.52 3 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-(4-methyl-1-piperidyl)cyclobut-3-ene-1,2- 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) -0.55 6.19 -36.61 2 6 1 76 410.538 3 ↓
Mid Mid (pH 6-8) -0.55 6.97 -19.95 1 6 0 79 409.53 3 ↓

Analogs

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Popular Name: N-cyclohexyl-N-methyl-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-cyclohexyl-N-methyl-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 6.89 -38.63 2 6 1 76 424.565 4 ↓
Mid Mid (pH 6-8) 0.20 7.66 -18.46 1 6 0 79 423.557 4 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzami N-(2,5-dimethoxyphenyl)-4-[[[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) 0.26 4.36 -39.65 3 8 1 103 464.542 6 ↓
Mid Mid (pH 6-8) 0.26 5.14 -23.48 2 8 0 106 463.534 6 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-phenethyl-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) 0.33 6.55 -38.62 3 6 1 85 432.544 6 ↓
Mid Mid (pH 6-8) 0.33 7.33 -21.91 2 6 0 88 431.536 6 ↓

Analogs

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Popular Name: 3-(4-methyl-1-piperidyl)-4-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methylamino]cyclo 3-(4-methyl-1-piperidyl)-4-[[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 9.13 -39.36 2 6 1 76 470.593 4 ↓
Mid Mid (pH 6-8) 0.28 9.91 -18.89 1 6 0 79 469.585 4 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]ben 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) -0.04 5.08 -37.67 3 7 1 94 448.543 6 ↓
Mid Mid (pH 6-8) -0.04 5.86 -21.02 2 7 0 97 447.535 6 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benz N-[(4-fluorophenyl)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) 0.09 5.85 -37.04 3 6 1 85 436.507 5 ↓
Mid Mid (pH 6-8) 0.09 6.63 -20.06 2 6 0 88 435.499 5 ↓

Analogs

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Popular Name: N-(4-isopropylphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-isopropylphenyl)-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) 1.73 7.58 -37.35 3 6 1 85 446.571 5 ↓
Mid Mid (pH 6-8) 1.73 8.36 -20.8 2 6 0 88 445.563 5 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-[(1R)-tetralin-1-yl]benzamid 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) -0.02 7.49 -37.3 3 6 1 85 458.582 4 ↓
Mid Mid (pH 6-8) -0.02 8.27 -21.5 2 6 0 88 457.574 4 ↓

Analogs

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Popular Name: 4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]-N-[(1S)-tetralin-1-yl]benzamid 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) -0.02 7.49 -37.65 3 6 1 85 458.582 4 ↓
Mid Mid (pH 6-8) -0.02 8.27 -21.67 2 6 0 88 457.574 4 ↓

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) -0.69 6.19 -42.52 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.98 -25.43 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -21.44 1 8 0 105 467.566 6 ↓

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) -0.69 6.21 -43.18 2 8 1 102 468.574 6 ↓
Mid Mid (pH 6-8) -0.69 6.99 -26.36 1 8 0 105 467.566 6 ↓
Mid Mid (pH 6-8) -0.69 7.83 -22.23 1 8 0 105 467.566 6 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]b 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) 0.88 5.52 -41.01 3 7 1 94 468.961 5 ↓
Mid Mid (pH 6-8) 0.88 6.29 -24.63 2 7 0 97 467.953 5 ↓

Analogs

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Popular Name: 4-[[[4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzoyl]amino]methyl]cyclo 4-[[[4-[[[2-(4-methyl-1-piperidy…

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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) -0.55 6.47 -77.64 3 8 0 125 467.566 6 ↓
Mid Mid (pH 6-8) -0.55 7.25 -69.57 2 8 -1 128 466.558 6 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(4-fluorophenyl)-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) 0.38 5.74 -38.25 3 6 1 85 422.48 4 ↓
Mid Mid (pH 6-8) 0.39 6.52 -21.21 2 6 0 88 421.472 4 ↓

Analogs

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

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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) -0.08 5.78 -36.27 3 6 1 85 418.517 5 ↓
Mid Mid (pH 6-8) -0.08 6.56 -19.57 2 6 0 88 417.509 5 ↓

Analogs

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Popular Name: 3-(4-methyl-1-piperidyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione 3-(4-methyl-1-piperidyl)-4-[[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 5.56 -39.5 2 6 1 76 396.511 3 ↓
Mid Mid (pH 6-8) -0.79 6.34 -18.38 1 6 0 79 395.503 3 ↓

Analogs

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Popular Name: N-(2-methoxyphenyl)-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benzamide N-(2-methoxyphenyl)-4-[[[2-(4-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) 0.23 5.08 -37.45 3 7 1 94 434.516 5 ↓
Mid Mid (pH 6-8) 0.23 5.86 -20.77 2 7 0 97 433.508 5 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-cyclobuten-1-yl]amino]methyl]benz N-[(4-chlorophenyl)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) 0.60 6.3 -36.52 3 6 1 85 452.962 5 ↓
Mid Mid (pH 6-8) 0.60 7.08 -19.54 2 6 0 88 451.954 5 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]benzamide N-(4-acetylphenyl)-4-[[(3,4-diox…

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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) -0.63 3.96 -45.02 3 7 1 102 418.473 5 ↓
Hi High (pH 8-9.5) 2.96 6.27 -16.29 2 7 0 99 417.465 6 ↓
Mid Mid (pH 6-8) -0.63 5.53 -115.92 4 7 2 104 419.481 5 ↓

Analogs

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

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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) -1.05 5.91 -37.49 2 6 1 76 404.49 5 ↓
Hi High (pH 8-9.5) -1.05 6.7 -24.03 1 6 0 79 403.482 5 ↓
Hi High (pH 8-9.5) 2.54 7.71 -15.12 1 6 0 73 403.482 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(p-tolylmethyl)benzamide 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) -0.38 4.85 -35.95 3 6 1 85 404.49 5 ↓
Hi High (pH 8-9.5) 3.21 6.65 -12.76 2 6 0 82 403.482 6 ↓
Mid Mid (pH 6-8) -0.37 5.92 -109.48 4 6 2 87 405.498 5 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-pyrrolidin-1-yl-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) -1.30 3.97 -41.83 2 6 1 76 382.484 3 ↓
Hi High (pH 8-9.5) 2.29 6.39 -12.88 1 6 0 73 381.476 4 ↓
Mid Mid (pH 6-8) -1.30 4.75 -25.59 1 6 0 79 381.476 3 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(4-ethoxyphenyl)benzamide 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) -0.09 3.7 -43.71 3 7 1 94 420.489 6 ↓
Hi High (pH 8-9.5) 3.50 6.07 -15.47 2 7 0 91 419.481 7 ↓
Mid Mid (pH 6-8) -0.09 5.33 -112.97 4 7 2 96 421.497 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(3,4,5-trimethoxyphenyl)benzamide 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) -0.89 2.61 -47.16 3 9 1 113 466.514 7 ↓
Hi High (pH 8-9.5) 2.69 4.98 -18.25 2 9 0 110 465.506 8 ↓
Mid Mid (pH 6-8) -0.89 3.4 -29.94 2 9 0 115 465.506 7 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]benzamide N-(3,5-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) 0.30 5.38 -37.42 3 6 1 85 404.49 4 ↓
Hi High (pH 8-9.5) 3.89 7.18 -14.35 2 6 0 82 403.482 5 ↓
Mid Mid (pH 6-8) 0.30 6.44 -111.55 4 6 2 87 405.498 4 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(2-methoxyphenyl)methyl]benzamide 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) -0.81 3.51 -37.56 3 7 1 94 420.489 6 ↓
Hi High (pH 8-9.5) 2.77 5.31 -14.4 2 7 0 91 419.481 7 ↓
Mid Mid (pH 6-8) -0.81 4.58 -110.91 4 7 2 96 421.497 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-(3-ethylphenyl)benzamide 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) 0.36 4.9 -41.89 3 6 1 85 404.49 5 ↓
Hi High (pH 8-9.5) 3.95 7.29 -13.94 2 6 0 82 403.482 6 ↓
Mid Mid (pH 6-8) 0.36 5.69 -25.48 2 6 0 88 403.482 5 ↓

Analogs

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Popular Name: 3-[[4-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-en 3-[[4-[(3S,5R)-3,5-dimethylpiper…

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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 4.55 -41.71 2 6 1 76 396.511 3 ↓
Hi High (pH 8-9.5) 2.76 6.97 -12.67 1 6 0 73 395.503 4 ↓
Mid Mid (pH 6-8) -0.82 6.24 -109.99 3 6 2 78 397.519 3 ↓

Analogs

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Popular Name: 3-[[4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-en 3-[[4-[(3S,5S)-3,5-dimethylpiper…

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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 4.75 -41.3 2 6 1 76 396.511 3 ↓
Hi High (pH 8-9.5) 2.76 7.18 -11.23 1 6 0 73 395.503 4 ↓
Mid Mid (pH 6-8) -0.82 6.45 -111.85 3 6 2 78 397.519 3 ↓

Analogs

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Popular Name: 3-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-en 3-[[4-[(3R,5R)-3,5-dimethylpiper…

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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 4.8 -41.46 2 6 1 76 396.511 3 ↓
Hi High (pH 8-9.5) 2.76 7.22 -12.55 1 6 0 73 395.503 4 ↓
Mid Mid (pH 6-8) -0.82 6.48 -109.62 3 6 2 78 397.519 3 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1S,2R)-2-methylcyclohexyl]benzami 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) -0.08 4.55 -40.52 3 6 1 85 396.511 4 ↓
Hi High (pH 8-9.5) 3.51 6.93 -12.82 2 6 0 82 395.503 5 ↓
Mid Mid (pH 6-8) -0.08 5.34 -24.33 2 6 0 88 395.503 4 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1S,2S)-2-methylcyclohexyl]benzami 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) -0.08 4.14 -40.92 3 6 1 85 396.511 4 ↓
Hi High (pH 8-9.5) 3.51 6.52 -13.35 2 6 0 82 395.503 5 ↓
Mid Mid (pH 6-8) -0.08 4.93 -24.83 2 6 0 88 395.503 4 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1R,2R)-2-methylcyclohexyl]benzami 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) -0.08 4.14 -40.94 3 6 1 85 396.511 4 ↓
Hi High (pH 8-9.5) 3.51 6.52 -13.37 2 6 0 82 395.503 5 ↓
Mid Mid (pH 6-8) -0.08 4.92 -24.78 2 6 0 88 395.503 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]benzami 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) -0.08 4.55 -40.49 3 6 1 85 396.511 4 ↓
Hi High (pH 8-9.5) 3.51 6.93 -12.8 2 6 0 82 395.503 5 ↓
Mid Mid (pH 6-8) -0.08 5.34 -24.24 2 6 0 88 395.503 4 ↓

Analogs

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Popular Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl] N-[(1S,2R,3R)-2,3-dimethylcycloh…

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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) 0.16 4.22 -40.8 3 6 1 85 410.538 4 ↓
Hi High (pH 8-9.5) 3.75 6.6 -13.14 2 6 0 82 409.53 5 ↓
Mid Mid (pH 6-8) 0.17 5.87 -110.08 4 6 2 87 411.546 4 ↓

Analogs

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Popular Name: N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl] N-[(1S,2R,3S)-2,3-dimethylcycloh…

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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) 0.16 5.04 -40.3 3 6 1 85 410.538 4 ↓
Hi High (pH 8-9.5) 3.75 7.41 -12.54 2 6 0 82 409.53 5 ↓
Mid Mid (pH 6-8) 0.17 6.67 -109.66 4 6 2 87 411.546 4 ↓

Analogs

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Popular Name: N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl] N-[(1R,2R,3R)-2,3-dimethylcycloh…

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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) 0.16 4.37 -40.75 3 6 1 85 410.538 4 ↓
Hi High (pH 8-9.5) 3.75 6.76 -13.16 2 6 0 82 409.53 5 ↓
Mid Mid (pH 6-8) 0.17 6.03 -109.75 4 6 2 87 411.546 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 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 = 52621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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