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Analogs

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Popular Name: (2R)-2-methyl-N-phenyl-pyrrolidine-1-carboxamidine (2R)-2-methyl-N-phenyl-pyrrolidi…

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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) -2.10 8.31 -23.54 3 3 1 41 204.297 2 ↓
Mid Mid (pH 6-8) 2.09 7.83 -6.31 2 3 0 42 203.289 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-N-phenyl-pyrrolidine-1-carboxamidine (2S)-2-methyl-N-phenyl-pyrrolidi…

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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) -2.10 8.22 -23.74 3 3 1 41 204.297 2 ↓
Mid Mid (pH 6-8) 2.09 7.92 -6.43 2 3 0 42 203.289 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-N-phenyl-pyrrolidine-1-carboxamidine (3R)-3-methyl-N-phenyl-pyrrolidi…

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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 8.21 -24.39 3 3 1 41 204.297 2 ↓
Mid Mid (pH 6-8) 2.24 7.76 -6.26 2 3 0 42 203.289 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-N-phenyl-pyrrolidine-1-carboxamidine (3S)-3-methyl-N-phenyl-pyrrolidi…

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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 8.21 -24.43 3 3 1 41 204.297 2 ↓
Mid Mid (pH 6-8) 2.24 7.74 -6.08 2 3 0 42 203.289 2 ↓

Analogs

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Popular Name: (3S)-N,3-diphenylpyrrolidine-1-carboxamidine (3S)-N,3-diphenylpyrrolidine-1-c…

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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) -0.66 11.03 -27.67 3 3 1 41 266.368 3 ↓
Mid Mid (pH 6-8) 3.56 10.58 -6.56 2 3 0 42 265.36 3 ↓

Analogs

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Popular Name: (3R)-N,3-diphenylpyrrolidine-1-carboxamidine (3R)-N,3-diphenylpyrrolidine-1-c…

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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) -0.66 11.03 -27.7 3 3 1 41 266.368 3 ↓
Mid Mid (pH 6-8) 3.56 10.56 -6.52 2 3 0 42 265.36 3 ↓

Analogs

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Popular Name: 2-[[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methyleneamino]-5,6,7,8-tetrahydro-4H-cycl 2-[[(1S,5R)-3,3,5-trimethyl-7-az…

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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) 1.11 13.95 -35.37 1 3 1 39 356.559 2 ↓

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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 ↓

Analogs

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Popular Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl] N-[(1R,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 4.62 -40.84 3 6 1 85 410.538 4 ↓
Hi High (pH 8-9.5) 3.75 6.99 -13.15 2 6 0 82 409.53 5 ↓
Mid Mid (pH 6-8) 0.17 6.25 -109.93 4 6 2 87 411.546 4 ↓

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]benzamid 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) 0.14 3.32 -45.82 3 7 1 94 440.907 5 ↓
Hi High (pH 8-9.5) 3.73 5.69 -17.61 2 7 0 91 439.899 6 ↓
Mid Mid (pH 6-8) 0.14 4.95 -114.91 4 7 2 96 441.915 5 ↓

Analogs

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Popular Name: N-(2,5-diethoxyphenyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]benzamide N-(2,5-diethoxyphenyl)-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) 0.27 4.02 -43.71 3 8 1 103 464.542 8 ↓
Hi High (pH 8-9.5) 3.86 6.42 -16.03 2 8 0 100 463.534 9 ↓
Mid Mid (pH 6-8) 0.27 4.81 -27.9 2 8 0 106 463.534 8 ↓

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: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]cyclo N-[2-(3,4-dimethoxyphenyl)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) -0.57 4.47 -41.1 3 8 1 103 470.59 8 ↓
Hi High (pH 8-9.5) 3.01 6.46 -20.9 2 8 0 100 469.582 9 ↓
Mid Mid (pH 6-8) -0.57 4.67 -33.66 2 8 0 106 469.582 8 ↓

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-isopentyl-cyclohexanecarboxamide 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) -0.37 3.54 -34.27 3 6 1 85 376.521 6 ↓
Mid Mid (pH 6-8) -0.37 4.42 -95.19 4 6 2 87 377.529 6 ↓
Mid Mid (pH 6-8) -0.37 4.33 -21.3 2 6 0 88 375.513 6 ↓

Analogs

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Popular Name: 4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]-N-[2-(p-tolyl)ethyl]cyclohexanecarbox 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) 0.23 5.95 -36.36 3 6 1 85 424.565 6 ↓
Mid Mid (pH 6-8) 0.23 6.98 -107.87 4 6 2 87 425.573 6 ↓
Mid Mid (pH 6-8) 0.23 5.99 -25.33 2 6 0 88 423.557 6 ↓

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

Draw Identity 99% 90% 80% 70%

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-[(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) 0.36 5.1 -34.27 3 6 1 85 416.586 4 ↓
Mid Mid (pH 6-8) 0.36 6 -94.93 4 6 2 87 417.594 4 ↓
Mid Mid (pH 6-8) 0.36 5.88 -20.9 2 6 0 88 415.578 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) 0.36 5.91 -33.72 3 6 1 85 416.586 4 ↓
Mid Mid (pH 6-8) 0.36 6.76 -98.4 4 6 2 87 417.594 4 ↓
Mid Mid (pH 6-8) 0.36 6.7 -20.61 2 6 0 88 415.578 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) 0.36 5.12 -28.58 3 6 1 85 416.586 4 ↓
Mid Mid (pH 6-8) 0.36 6.27 -104.82 4 6 2 87 417.594 4 ↓
Mid Mid (pH 6-8) 0.36 5.91 -22.97 2 6 0 88 415.578 4 ↓

Analogs

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Popular Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl] N-[(1R,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) 0.36 5.5 -34.16 3 6 1 85 416.586 4 ↓
Mid Mid (pH 6-8) 0.36 6.49 -105.04 4 6 2 87 417.594 4 ↓
Mid Mid (pH 6-8) 0.36 6.28 -21.09 2 6 0 88 415.578 4 ↓

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: N-[(1S)-1-benzylpropyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]cyclohexanecar N-[(1S)-1-benzylpropyl]-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) 0.65 6.88 -35.43 3 6 1 85 438.592 7 ↓
Hi High (pH 8-9.5) 4.23 8.87 -15.83 2 6 0 82 437.584 8 ↓
Mid Mid (pH 6-8) 0.65 7.08 -28.68 2 6 0 88 437.584 7 ↓

Analogs

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Popular Name: N-[(1R)-1-benzylpropyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]cyclohexanecar N-[(1R)-1-benzylpropyl]-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) 0.65 6.88 -35.58 3 6 1 85 438.592 7 ↓
Hi High (pH 8-9.5) 4.23 8.87 -15.74 2 6 0 82 437.584 8 ↓
Mid Mid (pH 6-8) 0.65 7.09 -28.47 2 6 0 88 437.584 7 ↓

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: N-[4-(diethylamino)-2-methyl-phenyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-yl-cyclobuten-1-yl)amino]methyl]c N-[4-(diethylamino)-2-methyl-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) 0.90 7.52 -66.75 4 7 0 89 468.642 7 ↓
Hi High (pH 8-9.5) 0.90 7.74 -29.07 2 7 0 91 466.626 7 ↓
Hi High (pH 8-9.5) 0.90 8.2 -21.99 2 7 0 91 466.626 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-(4-methyl-1-piperidyl)-3-oxo-propyl]amino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-dione 3-[[3-(4-methyl-1-piperidyl)-3-o…

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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) -2.04 1.93 -33.63 2 6 1 76 320.413 3 ↓
Hi High (pH 8-9.5) -2.04 2.72 -21.09 1 6 0 79 319.405 3 ↓
Mid Mid (pH 6-8) -2.04 2.99 -103.19 3 6 2 78 321.421 3 ↓

Parameters Provided:

ring.id = 21653
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 21653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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