UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

66314
66314
66315
66315
1999274
1999274

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Popular Name: DCF DCF

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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 7.48 -35.28 2 3 1 34 233.335 3 ↓

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) 3.18 8.84 -37.88 2 5 1 60 403.24 6 ↓
Hi High (pH 8-9.5) 3.18 7.04 -12.5 1 5 0 59 402.232 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) 3.18 8.86 -38.5 2 5 1 60 403.24 6 ↓
Hi High (pH 8-9.5) 3.18 7.09 -12.73 1 5 0 59 402.232 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) 3.20 8.7 -43.13 2 5 1 60 403.24 6 ↓
Hi High (pH 8-9.5) 3.20 6.9 -16.83 1 5 0 59 402.232 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) 3.20 8.72 -44.13 2 5 1 60 403.24 6 ↓
Hi High (pH 8-9.5) 3.20 6.95 -16.87 1 5 0 59 402.232 6 ↓

Analogs

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Popular Name: (2R)-N-ethyl-N-phenyl-2-pyrrolidin-1-yl-propanamide (2R)-N-ethyl-N-phenyl-2-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) 2.50 8.45 -35.84 1 3 1 25 247.362 4 ↓
Hi High (pH 8-9.5) 2.50 6.11 -8.96 0 3 0 24 246.354 4 ↓

Analogs

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Popular Name: (2S)-N-ethyl-N-phenyl-2-pyrrolidin-1-yl-propanamide (2S)-N-ethyl-N-phenyl-2-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) 2.50 8.56 -35.33 1 3 1 25 247.362 4 ↓
Hi High (pH 8-9.5) 2.50 6.14 -8.7 0 3 0 24 246.354 4 ↓

Analogs

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Popular Name: N-(3-carbamothioylphenyl)-2-pyrrolidin-1-yl-acetamide N-(3-carbamothioylphenyl)-2-pyrr…

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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) 1.69 5.18 -52.45 4 4 1 60 264.374 4 ↓
Hi High (pH 8-9.5) 1.69 2.65 -27.5 3 4 0 58 263.366 4 ↓

Analogs

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Popular Name: (2R)-N-(3-carbamothioylphenyl)-2-pyrrolidin-1-yl-propanamide (2R)-N-(3-carbamothioylphenyl)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 5.81 -48.85 4 4 1 60 278.401 4 ↓
Hi High (pH 8-9.5) 1.65 3.44 -25.68 3 4 0 58 277.393 4 ↓

Analogs

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Popular Name: (2S)-N-(3-carbamothioylphenyl)-2-pyrrolidin-1-yl-propanamide (2S)-N-(3-carbamothioylphenyl)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 5.77 -48.14 4 4 1 60 278.401 4 ↓
Hi High (pH 8-9.5) 1.65 3.47 -26.73 3 4 0 58 277.393 4 ↓

Analogs

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Popular Name: N-(4-hydroxyphenyl)-2-pyrrolidin-1-yl-acetamide N-(4-hydroxyphenyl)-2-pyrrolidin…

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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) 1.44 3.2 -41.33 3 4 1 54 221.28 3 ↓

Analogs

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Popular Name: MFCD11506477 MFCD11506477

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 5.6 -82.23 2 5 0 74 248.282 4 ↓
Hi High (pH 8-9.5) 1.80 3.07 -68.61 1 5 -1 72 247.274 4 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-pyrrolidin-1-yl-acetamide N-(2-cyanoethyl)-N-(2-fluorophen…

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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) 1.37 9.12 -45.49 1 4 1 49 276.335 5 ↓
Hi High (pH 8-9.5) 1.37 6.82 -12.7 0 4 0 47 275.327 5 ↓

Analogs

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Popular Name: N-(4-amino-2-chloro-phenyl)-N-methyl-2-[(3R)-3-propylpyrrolidin-1-yl]acetamide N-(4-amino-2-chloro-phenyl)-N-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) 3.01 8.56 -38.72 3 4 1 51 310.849 5 ↓

Analogs

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Popular Name: N-(4-amino-2-chloro-phenyl)-N-methyl-2-[(3S)-3-propylpyrrolidin-1-yl]acetamide N-(4-amino-2-chloro-phenyl)-N-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) 3.01 8.58 -38.56 3 4 1 51 310.849 5 ↓

Analogs

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Popular Name: N-[3-[1-[2-(4-amino-2-chloro-N-methyl-anilino)-2-oxo-ethyl]pyrrolidin-1-ium-1-yl]propyl]-N-methyl-pe N-[3-[1-[2-(4-amino-2-chloro-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.94 12.16 -37.16 2 6 1 67 424.009 10 ↓

Analogs

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Popular Name: 4-[(pyrrolidin-1-ylacetyl)amino]benzoic acid 4-[(pyrrolidin-1-ylacetyl)amino]…

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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) 1.83 5.67 -81.05 2 5 0 74 248.282 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,5-dimethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,5-dimethylanilino)-…

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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) 2.33 8.58 -49.2 2 5 0 74 290.363 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,5-dimethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,5-dimethylanilino)-…

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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) 2.33 8.59 -49 2 5 0 74 290.363 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,4-dimethylanilino)-…

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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) 2.33 8.62 -53.8 2 5 0 74 290.363 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,4-dimethylanilino)-…

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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) 2.33 8.63 -48.78 2 5 0 74 290.363 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,4-dibromoanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,4-dibromoanilino)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 8.44 -49.51 2 5 0 74 420.101 4 ↓
Hi High (pH 8-9.5) 2.87 7.54 -51.59 1 5 -1 80 419.093 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,4-dibromoanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,4-dibromoanilino)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 8.44 -48.88 2 5 0 74 420.101 4 ↓
Hi High (pH 8-9.5) 2.87 7.52 -51.11 1 5 -1 80 419.093 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,3-dichloroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,3-dichloroanilino)-…

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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) 2.77 8.18 -50.1 2 5 0 74 331.199 4 ↓
Hi High (pH 8-9.5) 2.58 7.23 -52.61 1 5 -1 80 330.191 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,3-dichloroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,3-dichloroanilino)-…

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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) 2.77 8.16 -49.41 2 5 0 74 331.199 4 ↓
Hi High (pH 8-9.5) 2.58 7.22 -52.1 1 5 -1 80 330.191 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-chloro-2-fluoro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(4-chloro-2-fluoro-ani…

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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 7.72 -50.19 2 5 0 74 314.744 4 ↓
Hi High (pH 8-9.5) 2.09 6.71 -52.66 1 5 -1 80 313.736 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-chloro-2-fluoro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(4-chloro-2-fluoro-ani…

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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 7.68 -49.43 2 5 0 74 314.744 4 ↓
Hi High (pH 8-9.5) 2.09 6.69 -52.15 1 5 -1 80 313.736 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-iodo-2-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(4-iodo-2-methyl-anili…

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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) 2.97 9.05 -50.66 2 5 0 74 402.232 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-iodo-2-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(4-iodo-2-methyl-anili…

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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) 2.97 9.06 -50.27 2 5 0 74 402.232 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[2-(2-methylsulfanylanilino)-2-oxo-ethyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-(2-methylsulf…

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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) 1.89 8.21 -48.16 2 5 0 74 308.403 5 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[2-(2-methylsulfanylanilino)-2-oxo-ethyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-(2-methylsulf…

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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) 1.89 8.21 -47.54 2 5 0 74 308.403 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,6-dichloroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,6-dichloroanilino)-…

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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) 2.77 8.47 -47.59 2 5 0 74 331.199 4 ↓
Hi High (pH 8-9.5) 2.58 7.4 -54.05 1 5 -1 80 330.191 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,6-dichloroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,6-dichloroanilino)-…

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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) 2.77 8.44 -50.29 2 5 0 74 331.199 4 ↓
Hi High (pH 8-9.5) 2.58 7.37 -54.02 1 5 -1 80 330.191 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(2-bromo-4-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2-bromo-4-methyl-anil…

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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) 2.69 8.48 -47.73 2 5 0 74 355.232 4 ↓
Hi High (pH 8-9.5) 2.51 7.6 -53.23 1 5 -1 80 354.224 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2-bromo-4-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2-bromo-4-methyl-anil…

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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) 2.69 8.51 -47.31 2 5 0 74 355.232 4 ↓
Hi High (pH 8-9.5) 2.51 7.5 -53.27 1 5 -1 80 354.224 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(3-ethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(3-ethylanilino)-2-oxo…

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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) 2.40 8.51 -53.37 2 5 0 74 290.363 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(3-ethylanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(3-ethylanilino)-2-oxo…

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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) 2.40 8.52 -48.57 2 5 0 74 290.363 5 ↓

Analogs

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Popular Name: (3R)-1-[2-(2-chloro-4-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2-chloro-4-methyl-ani…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.35 -47.85 2 5 0 74 310.781 4 ↓
Hi High (pH 8-9.5) 2.38 7.45 -53.51 1 5 -1 80 309.773 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(2-chloro-4-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2-chloro-4-methyl-ani…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.38 -47.47 2 5 0 74 310.781 4 ↓
Hi High (pH 8-9.5) 2.38 7.4 -53.63 1 5 -1 80 309.773 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-bromo-2-fluoro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(4-bromo-2-fluoro-anil…

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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) 2.41 7.82 -50.2 2 5 0 74 359.195 4 ↓
Hi High (pH 8-9.5) 2.23 6.82 -52.63 1 5 -1 80 358.187 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-bromo-2-fluoro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(4-bromo-2-fluoro-anil…

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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) 2.41 7.79 -49.5 2 5 0 74 359.195 4 ↓
Hi High (pH 8-9.5) 2.23 6.8 -52.15 1 5 -1 80 358.187 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(3,5-difluoroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(3,5-difluoroanilino)-…

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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) 1.76 7.2 -52.75 2 5 0 74 298.289 4 ↓
Hi High (pH 8-9.5) 1.58 6.26 -54.09 1 5 -1 80 297.281 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(3,5-difluoroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(3,5-difluoroanilino)-…

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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) 1.76 7.17 -56.42 2 5 0 74 298.289 4 ↓
Hi High (pH 8-9.5) 1.58 6.24 -53.28 1 5 -1 80 297.281 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-bromo-2-chloro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(4-bromo-2-chloro-anil…

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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) 2.92 8.32 -49.7 2 5 0 74 375.65 4 ↓
Hi High (pH 8-9.5) 2.74 7.38 -51.77 1 5 -1 80 374.642 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(4-bromo-2-chloro-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(4-bromo-2-chloro-anil…

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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) 2.92 8.31 -49.01 2 5 0 74 375.65 4 ↓
Hi High (pH 8-9.5) 2.74 7.36 -51.35 1 5 -1 80 374.642 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(4-chloro-2-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(4-chloro-2-methyl-ani…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.47 -50.94 2 5 0 74 310.781 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(4-chloro-2-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(4-chloro-2-methyl-ani…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.48 -50.54 2 5 0 74 310.781 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(2,5-difluoroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(2,5-difluoroanilino)-…

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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) 1.76 7.25 -50.18 2 5 0 74 298.289 4 ↓
Hi High (pH 8-9.5) 1.58 6.26 -55.51 1 5 -1 80 297.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(2,5-difluoroanilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(2,5-difluoroanilino)-…

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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) 1.76 7.23 -49.57 2 5 0 74 298.289 4 ↓
Hi High (pH 8-9.5) 1.58 6.25 -54.97 1 5 -1 80 297.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(5-fluoro-2-methyl-anilino)-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(5-fluoro-2-methyl-ani…

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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) 2.05 8.03 -52.04 2 5 0 74 294.326 4 ↓

Parameters Provided:

ring.id = 48
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 = 48 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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