UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]-(3,4,5-trimethoxyphenyl)methanone [(3R)-3-[(2S,5R)-2,5-dimethylpyr…

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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) 2.02 8.68 -39.68 1 6 1 52 377.505 5 ↓

Analogs

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Popular Name: [(3R)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]-(3,4,5-trimethoxyphenyl)methanone [(3R)-3-[(2S,5S)-2,5-dimethylpyr…

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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) 2.02 8.27 -39.88 1 6 1 52 377.505 5 ↓

Analogs

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Popular Name: [(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]-(3,4,5-trimethoxyphenyl)methanone [(3R)-3-[(2R,5R)-2,5-dimethylpyr…

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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) 2.02 8.24 -39.97 1 6 1 52 377.505 5 ↓

Analogs

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Popular Name: 4-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile 4-[(3R)-3-[(2S,5R)-2,5-dimethylp…

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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) 2.14 9.94 -38.33 1 4 1 49 312.437 2 ↓

Analogs

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Popular Name: 4-[(3R)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile 4-[(3R)-3-[(2S,5S)-2,5-dimethylp…

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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) 2.14 9.52 -38.57 1 4 1 49 312.437 2 ↓

Analogs

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Popular Name: 4-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile 4-[(3R)-3-[(2R,5R)-2,5-dimethylp…

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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) 2.14 9.49 -38.73 1 4 1 49 312.437 2 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]acetamide N-[3-[(3R)-3-[(2S,5R)-2,5-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 8.42 -41.97 2 5 1 54 344.479 3 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]acetamide N-[3-[(3R)-3-[(2S,5S)-2,5-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 8.03 -41.84 2 5 1 54 344.479 3 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]acetamide N-[3-[(3R)-3-[(2R,5R)-2,5-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 7.94 -42.08 2 5 1 54 344.479 3 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]methanone (3,4-dimethoxyphenyl)-[(3R)-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) 2.03 8.77 -38.21 1 5 1 43 347.479 4 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-[(3R)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]methanone (3,4-dimethoxyphenyl)-[(3R)-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) 2.03 8.34 -38.48 1 5 1 43 347.479 4 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-piperidyl]methanone (3,4-dimethoxyphenyl)-[(3R)-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) 2.03 8.27 -38.76 1 5 1 43 347.479 4 ↓

Analogs

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Popular Name: (2-amino-4-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-4-fluoro-phenyl)-[(3S)-…

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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 6.72 -37.84 3 4 1 51 292.378 2 ↓

Analogs

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Popular Name: (2-amino-4-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-4-fluoro-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 6.69 -37.86 3 4 1 51 292.378 2 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 9.21 -40.62 1 5 1 51 317.409 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 9.26 -40.59 1 5 1 51 317.409 4 ↓

Analogs

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Popular Name: (2-amino-5-fluoro-3-nitro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-5-fluoro-3-nitro-phenyl…

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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) 1.19 7.55 -42.45 3 7 1 97 337.375 3 ↓

Analogs

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Popular Name: (2-amino-5-fluoro-3-nitro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-5-fluoro-3-nitro-phenyl…

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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) 1.19 7.6 -42.27 3 7 1 97 337.375 3 ↓

Analogs

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Popular Name: (4-amino-3-nitro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-amino-3-nitro-phenyl)-[(3S)-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) 1.10 7.32 -44.8 3 7 1 97 319.385 3 ↓

Analogs

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Popular Name: (4-amino-3-nitro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-amino-3-nitro-phenyl)-[(3R)-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) 1.10 7.32 -54.61 3 7 1 97 319.385 3 ↓

Analogs

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Popular Name: (3-methyl-2-nitro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-methyl-2-nitro-phenyl)-[(3S)-…

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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 10.25 -45.32 1 6 1 71 318.397 3 ↓

Analogs

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Popular Name: (3-methyl-2-nitro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-methyl-2-nitro-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 10.26 -54.66 1 6 1 71 318.397 3 ↓

Analogs

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Popular Name: (3-methyl-4-nitro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-methyl-4-nitro-phenyl)-[(3S)-…

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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) 2.06 9.87 -42.79 1 6 1 71 318.397 3 ↓

Analogs

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Popular Name: (3-methyl-4-nitro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-methyl-4-nitro-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 9.88 -48.55 1 6 1 71 318.397 3 ↓

Analogs

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Popular Name: (2-nitrophenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-nitrophenyl)-[(3S)-3-pyrrolid…

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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) 1.64 10.13 -43.66 1 6 1 71 304.37 3 ↓

Analogs

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Popular Name: (2-nitrophenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-nitrophenyl)-[(3R)-3-pyrrolid…

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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) 1.64 10.1 -43.79 1 6 1 71 304.37 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 9.19 -38.06 1 5 1 51 317.409 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 9.23 -42.83 1 5 1 51 317.409 4 ↓

Analogs

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Popular Name: [4-[ethyl(methyl)amino]phenyl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-[ethyl(methyl)amino]phenyl]-[…

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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) 2.21 9.91 -36.99 1 4 1 28 316.469 4 ↓

Analogs

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Popular Name: [4-[ethyl(methyl)amino]phenyl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-[ethyl(methyl)amino]phenyl]-[…

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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) 2.21 9.96 -36.68 1 4 1 28 316.469 4 ↓

Analogs

36882877
36882877
36882878
36882878

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Popular Name: (2-amino-5-fluoro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-5-fluoro-phenyl)-[(3S)-…

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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 6.71 -36.84 3 4 1 51 292.378 2 ↓

Analogs

36882877
36882877
36882878
36882878

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Popular Name: (2-amino-5-fluoro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-amino-5-fluoro-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 6.69 -37.22 3 4 1 51 292.378 2 ↓

Analogs

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Popular Name: [4-(aminomethyl)phenyl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-(aminomethyl)phenyl]-[(3S)-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) 0.91 6.59 -91.26 4 4 2 52 289.423 3 ↓
Hi High (pH 8-9.5) 0.91 6.19 -37.82 3 4 1 51 288.415 3 ↓

Analogs

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Popular Name: [4-(aminomethyl)phenyl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-(aminomethyl)phenyl]-[(3R)-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) 0.91 6.6 -111.2 4 4 2 52 289.423 3 ↓
Hi High (pH 8-9.5) 0.91 6.2 -41.82 3 4 1 51 288.415 3 ↓

Analogs

22221650
22221650
22221652
22221652

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Popular Name: (3-aminophenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-aminophenyl)-[(3S)-3-pyrrolid…

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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 6.43 -37.32 3 4 1 51 274.388 2 ↓

Analogs

22221650
22221650
22221652
22221652

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Popular Name: (3-aminophenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-aminophenyl)-[(3R)-3-pyrrolid…

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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 6.48 -37.14 3 4 1 51 274.388 2 ↓

Analogs

40501636
40501636
40501638
40501638
22219729
22219729
22219731
22219731

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Popular Name: (4-aminophenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-aminophenyl)-[(3S)-3-pyrrolid…

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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 6.42 -37.17 3 4 1 51 274.388 2 ↓

Analogs

40501636
40501636
40501638
40501638
22219729
22219729
22219731
22219731

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Popular Name: (4-aminophenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-aminophenyl)-[(3R)-3-pyrrolid…

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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 6.44 -43.29 3 4 1 51 274.388 2 ↓

Analogs

27932718
27932718
27932724
27932724

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Popular Name: (3-amino-4-methyl-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-amino-4-methyl-phenyl)-[(3S)-…

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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) 1.59 7.19 -37.24 3 4 1 51 288.415 2 ↓

Analogs

27932718
27932718
27932724
27932724

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Popular Name: (3-amino-4-methyl-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-amino-4-methyl-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 7.24 -37 3 4 1 51 288.415 2 ↓

Analogs

22211047
22211047
22211049
22211049

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-amino-4-chloro-phenyl)-[(3S)-…

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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 7.01 -38.06 3 4 1 51 308.833 2 ↓

Analogs

22211047
22211047
22211049
22211049

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (3-amino-4-chloro-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 7.03 -43.4 3 4 1 51 308.833 2 ↓

Analogs

22216875
22216875
22216878
22216878

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Popular Name: (4-amino-3-methyl-phenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-amino-3-methyl-phenyl)-[(3S)-…

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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) 1.59 7.19 -37.31 3 4 1 51 288.415 2 ↓

Analogs

22216875
22216875
22216878
22216878

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (4-amino-3-methyl-phenyl)-[(3R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 7.24 -36.99 3 4 1 51 288.415 2 ↓

Analogs

58920349
58920349
36929997
36929997
36929998
36929998

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(chloromethyl)phenyl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-(chloromethyl)phenyl]-[(3S)-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) 2.30 9.84 -38.55 1 3 1 25 307.845 3 ↓

Analogs

58920349
58920349
36929997
36929997
36929998
36929998

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(chloromethyl)phenyl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [4-(chloromethyl)phenyl]-[(3R)-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) 2.30 9.85 -43.1 1 3 1 25 307.845 3 ↓

Analogs

37342829
37342829
37342831
37342831

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [3-(chloromethyl)phenyl]-[(3S)-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) 2.28 9.82 -38.73 1 3 1 25 307.845 3 ↓

Analogs

37342829
37342829
37342831
37342831

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [3-(chloromethyl)phenyl]-[(3R)-3…

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Activity (Go SEA)

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) 2.28 9.84 -45.92 1 3 1 25 307.845 3 ↓

Analogs

8733325
8733325

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-aminophenyl)-[(3S)-3-pyrrolid…

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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) 1.16 6.64 -36.2 3 4 1 51 274.388 2 ↓

Analogs

8733325
8733325

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone (2-aminophenyl)-[(3R)-3-pyrrolid…

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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) 1.16 6.63 -36.33 3 4 1 51 274.388 2 ↓

Parameters Provided:

ring.id = 180203
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 180203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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