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Popular Name: 2-methoxy-5-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide 2-methoxy-5-methyl-N-[(3R)-pyrro…

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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 4.47 -50.46 3 4 1 55 235.307 3 ↓
Hi High (pH 8-9.5) 2.02 3.06 -11.28 2 4 0 50 234.299 3 ↓

Analogs

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Popular Name: 2-methoxy-5-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide 2-methoxy-5-methyl-N-[(3S)-pyrro…

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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 4.48 -50.4 3 4 1 55 235.307 3 ↓
Hi High (pH 8-9.5) 2.02 3.06 -11.01 2 4 0 50 234.299 3 ↓

Analogs

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Popular Name: 2-methoxy-N,5-dimethyl-N-[(3R)-pyrrolidin-3-yl]benzamide 2-methoxy-N,5-dimethyl-N-[(3R)-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.15 -48.15 2 4 1 46 249.334 3 ↓
Hi High (pH 8-9.5) 1.79 3.71 -11.52 1 4 0 42 248.326 3 ↓

Analogs

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Popular Name: 2-methoxy-N,5-dimethyl-N-[(3S)-pyrrolidin-3-yl]benzamide 2-methoxy-N,5-dimethyl-N-[(3S)-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.09 -48.91 2 4 1 46 249.334 3 ↓
Hi High (pH 8-9.5) 1.79 3.63 -10.75 1 4 0 42 248.326 3 ↓

Analogs

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Popular Name: N-ethyl-2-methoxy-5-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide N-ethyl-2-methoxy-5-methyl-N-[(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) 2.17 5.86 -36.03 2 4 1 46 263.361 4 ↓
Hi High (pH 8-9.5) 2.17 4.41 -9.37 1 4 0 42 262.353 4 ↓

Analogs

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Popular Name: N-ethyl-2-methoxy-5-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide N-ethyl-2-methoxy-5-methyl-N-[(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) 2.17 6.01 -34.82 2 4 1 46 263.361 4 ↓
Hi High (pH 8-9.5) 2.17 4.59 -10.36 1 4 0 42 262.353 4 ↓

Analogs

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Popular Name: 2-methoxy-5-methyl-N-propyl-N-[(3R)-pyrrolidin-3-yl]benzamide 2-methoxy-5-methyl-N-propyl-N-[(…

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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) 2.67 6.63 -36.02 2 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 2.67 5.17 -9.11 1 4 0 42 276.38 5 ↓

Analogs

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Popular Name: 2-methoxy-5-methyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide 2-methoxy-5-methyl-N-propyl-N-[(…

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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) 2.67 6.75 -34.87 2 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 2.67 5.33 -10.03 1 4 0 42 276.38 5 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-2-methoxy-5-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide N-(2-amino-2-oxo-ethyl)-2-methox…

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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) 0.52 2.39 -38.9 4 6 1 89 292.359 5 ↓
Hi High (pH 8-9.5) 0.52 0.95 -18.56 3 6 0 85 291.351 5 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-2-methoxy-5-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide N-(2-amino-2-oxo-ethyl)-2-methox…

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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) 0.52 2.43 -38.86 4 6 1 89 292.359 5 ↓
Hi High (pH 8-9.5) 0.52 1.01 -16.99 3 6 0 85 291.351 5 ↓

Analogs

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Popular Name: 2-methoxy-N-[(3R,4S)-4-methoxypyrrolidin-3-yl]-5-methyl-benzamide 2-methoxy-N-[(3R,4S)-4-methoxypy…

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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) 1.72 3.88 -44.87 3 5 1 64 265.333 4 ↓
Mid Mid (pH 6-8) 1.72 2.42 -10.36 2 5 0 60 264.325 4 ↓

Analogs

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Popular Name: 2-methoxy-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-5-methyl-benzamide 2-methoxy-N-[(3S,4S)-4-methoxypy…

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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) 1.72 3.43 -48.86 3 5 1 64 265.333 4 ↓
Mid Mid (pH 6-8) 1.72 1.97 -11.69 2 5 0 60 264.325 4 ↓

Analogs

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Popular Name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methoxy-N,5-dimethyl-benzamide N-[(3R,4R)-4-hydroxypyrrolidin-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) 0.88 1.73 -52.36 3 5 1 66 265.333 3 ↓
Hi High (pH 8-9.5) 0.88 0.27 -16.26 2 5 0 62 264.325 3 ↓

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide 3-(2-aminoethyl)-N-[(3S)-1-methy…

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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) 0.24 4.25 -91.38 5 4 2 61 249.358 4 ↓
Hi High (pH 8-9.5) 0.24 1.57 -49.68 4 4 1 60 248.35 4 ↓

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide 3-(2-aminoethyl)-N-[(3R)-1-methy…

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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) 0.24 4.2 -91.73 5 4 2 61 249.358 4 ↓
Hi High (pH 8-9.5) 0.24 1.68 -49.27 4 4 1 60 248.35 4 ↓

Analogs

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Popular Name: 3-amino-N-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-amino-N-[(3S)-1-methylpyrrolid…

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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 4.23 -48.66 4 7 1 105 265.293 3 ↓
Hi High (pH 8-9.5) 0.65 1.55 -10.12 3 7 0 104 264.285 3 ↓

Analogs

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Popular Name: 3-amino-N-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-amino-N-[(3R)-1-methylpyrrolid…

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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 4.24 -49.46 4 7 1 105 265.293 3 ↓
Hi High (pH 8-9.5) 0.65 1.64 -9.74 3 7 0 104 264.285 3 ↓

Analogs

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Popular Name: 3-(methylamino)-N-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-(methylamino)-N-[(3R)-1-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) 1.02 5.19 -49.63 3 7 1 91 279.32 4 ↓
Hi High (pH 8-9.5) 1.02 2.59 -9.45 2 7 0 90 278.312 4 ↓

Analogs

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Popular Name: 3-(methylamino)-N-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-(methylamino)-N-[(3S)-1-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) 1.02 5.2 -49.6 3 7 1 91 279.32 4 ↓
Hi High (pH 8-9.5) 1.02 2.59 -9.85 2 7 0 90 278.312 4 ↓

Analogs

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Popular Name: 3-(ethylamino)-N-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-(ethylamino)-N-[(3R)-1-methylp…

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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) 1.40 6 -49.43 3 7 1 91 293.347 5 ↓
Hi High (pH 8-9.5) 1.40 3.39 -9.18 2 7 0 90 292.339 5 ↓

Analogs

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Popular Name: 3-(ethylamino)-N-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-(ethylamino)-N-[(3S)-1-methylp…

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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) 1.40 6.01 -49.38 3 7 1 91 293.347 5 ↓
Hi High (pH 8-9.5) 1.40 3.39 -9.56 2 7 0 90 292.339 5 ↓

Analogs

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Popular Name: 3-hydrazino-N-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-hydrazino-N-[(3S)-1-methylpyrr…

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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) 0.41 3.95 -49.37 5 8 1 117 280.308 4 ↓
Hi High (pH 8-9.5) 0.41 1.27 -10.84 4 8 0 116 279.3 4 ↓

Analogs

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Popular Name: 3-hydrazino-N-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-hydrazino-N-[(3R)-1-methylpyrr…

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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) 0.41 3.89 -49.78 5 8 1 117 280.308 4 ↓
Hi High (pH 8-9.5) 0.41 1.37 -10.43 4 8 0 116 279.3 4 ↓

Analogs

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Popular Name: 3-fluoro-N-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-fluoro-N-[(3S)-1-methylpyrroli…

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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) 1.33 6.18 -54.61 2 6 1 79 268.268 3 ↓
Hi High (pH 8-9.5) 1.33 3.5 -13.37 1 6 0 78 267.26 3 ↓

Analogs

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Popular Name: 3-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzamide 3-fluoro-N-[(3R)-1-methylpyrroli…

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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) 1.33 6.13 -54.96 2 6 1 79 268.268 3 ↓
Hi High (pH 8-9.5) 1.33 3.61 -12.96 1 6 0 78 267.26 3 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide 5-fluoro-2-methyl-N-[(3R)-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) 1.57 4.01 -46.19 3 3 1 46 223.271 2 ↓
Hi High (pH 8-9.5) 1.57 2.58 -6.2 2 3 0 41 222.263 2 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide 5-fluoro-2-methyl-N-[(3S)-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) 1.57 4.01 -46.08 3 3 1 46 223.271 2 ↓
Hi High (pH 8-9.5) 1.57 2.58 -6 2 3 0 41 222.263 2 ↓

Analogs

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Popular Name: 5-fluoro-N,2-dimethyl-N-[(3R)-pyrrolidin-3-yl]benzamide 5-fluoro-N,2-dimethyl-N-[(3R)-py…

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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) 1.35 5.32 -45.94 2 3 1 37 237.298 2 ↓
Hi High (pH 8-9.5) 1.35 3.84 -6.89 1 3 0 32 236.29 2 ↓

Analogs

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Popular Name: 5-fluoro-N,2-dimethyl-N-[(3S)-pyrrolidin-3-yl]benzamide 5-fluoro-N,2-dimethyl-N-[(3S)-py…

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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) 1.35 5.25 -45.52 2 3 1 37 237.298 2 ↓
Hi High (pH 8-9.5) 1.35 3.8 -6.46 1 3 0 32 236.29 2 ↓

Analogs

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Popular Name: N-ethyl-5-fluoro-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide N-ethyl-5-fluoro-2-methyl-N-[(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) 1.73 6.46 -35.84 2 3 1 37 251.325 3 ↓
Hi High (pH 8-9.5) 1.73 5.01 -5.65 1 3 0 32 250.317 3 ↓

Analogs

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Popular Name: N-ethyl-5-fluoro-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide N-ethyl-5-fluoro-2-methyl-N-[(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) 1.73 6.27 -36.26 2 3 1 37 251.325 3 ↓
Hi High (pH 8-9.5) 1.73 4.83 -6.48 1 3 0 32 250.317 3 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-propyl-N-[(3R)-pyrrolidin-3-yl]benzamide 5-fluoro-2-methyl-N-propyl-N-[(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) 2.23 7.23 -36.05 2 3 1 37 265.352 4 ↓
Hi High (pH 8-9.5) 2.23 5.77 -5.36 1 3 0 32 264.344 4 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide 5-fluoro-2-methyl-N-propyl-N-[(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) 2.23 7.03 -36.52 2 3 1 37 265.352 4 ↓
Hi High (pH 8-9.5) 2.23 5.6 -6.29 1 3 0 32 264.344 4 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-5-fluoro-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide N-(2-amino-2-oxo-ethyl)-5-fluoro…

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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 2.86 -38.53 4 5 1 80 280.323 4 ↓
Hi High (pH 8-9.5) 0.08 1.41 -12.53 3 5 0 75 279.315 4 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-5-fluoro-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide N-(2-amino-2-oxo-ethyl)-5-fluoro…

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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 2.63 -41.33 4 5 1 80 280.323 4 ↓
Hi High (pH 8-9.5) 0.08 1.22 -12.94 3 5 0 75 279.315 4 ↓

Analogs

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Popular Name: 5-fluoro-N-[(3R,4S)-4-methoxypyrrolidin-3-yl]-2-methyl-benzamide 5-fluoro-N-[(3R,4S)-4-methoxypyr…

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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) 1.28 3.41 -42.45 3 4 1 55 253.297 3 ↓
Mid Mid (pH 6-8) 1.28 1.95 -5.5 2 4 0 50 252.289 3 ↓

Analogs

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Popular Name: 5-fluoro-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2-methyl-benzamide 5-fluoro-N-[(3S,4S)-4-methoxypyr…

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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) 1.28 2.96 -45.19 3 4 1 55 253.297 3 ↓
Mid Mid (pH 6-8) 1.28 1.5 -6.58 2 4 0 50 252.289 3 ↓

Analogs

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Popular Name: 5-fluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N,2-dimethyl-benzamide 5-fluoro-N-[(3R,4R)-4-hydroxypyr…

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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) 0.43 1.89 -48.47 3 4 1 57 253.297 2 ↓
Hi High (pH 8-9.5) 0.43 0.43 -10.97 2 4 0 53 252.289 2 ↓

Analogs

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Popular Name: 2-(isopropylamino)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide 2-(isopropylamino)-N-[(3R)-1-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) 2.43 6.12 -41.62 3 4 1 46 262.377 4 ↓
Hi High (pH 8-9.5) 2.43 3.58 -6.57 2 4 0 44 261.369 4 ↓

Analogs

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Popular Name: 2-(isopropylamino)-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide 2-(isopropylamino)-N-[(3S)-1-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) 2.43 6.13 -41.64 3 4 1 46 262.377 4 ↓
Hi High (pH 8-9.5) 2.43 3.59 -6.86 2 4 0 44 261.369 4 ↓

Analogs

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Popular Name: 2-amino-4-fluoro-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide 2-amino-4-fluoro-N-[(3S)-1-methy…

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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) 0.86 3.73 -43.23 4 4 1 60 238.286 2 ↓
Hi High (pH 8-9.5) 0.86 1.04 -6.69 3 4 0 58 237.278 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide 2-amino-4-fluoro-N-[(3R)-1-methy…

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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) 0.86 3.68 -43.55 4 4 1 60 238.286 2 ↓
Hi High (pH 8-9.5) 0.86 1.16 -6.44 3 4 0 58 237.278 2 ↓

Analogs

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Popular Name: 3,4,5-trifluoro-N-[(3R)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-[(3R)-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) 1.38 3.45 -52.54 3 3 1 46 245.224 2 ↓
Hi High (pH 8-9.5) 1.38 2.02 -7.83 2 3 0 41 244.216 2 ↓

Analogs

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Popular Name: 3,4,5-trifluoro-N-[(3S)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-[(3S)-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) 1.38 3.45 -52.48 3 3 1 46 245.224 2 ↓
Hi High (pH 8-9.5) 1.38 2.03 -7.38 2 3 0 41 244.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-methyl-N-[(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) 1.16 4.82 -51.27 2 3 1 37 259.251 2 ↓
Hi High (pH 8-9.5) 1.16 3.36 -7.42 1 3 0 32 258.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-methyl-N-[(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) 1.16 4.75 -50.09 2 3 1 37 259.251 2 ↓
Hi High (pH 8-9.5) 1.16 3.31 -6.67 1 3 0 32 258.243 2 ↓

Analogs

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Popular Name: N-ethyl-3,4,5-trifluoro-N-[(3R)-pyrrolidin-3-yl]benzamide N-ethyl-3,4,5-trifluoro-N-[(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) 1.53 5.83 -39.75 2 3 1 37 273.278 3 ↓
Hi High (pH 8-9.5) 1.53 4.37 -5.73 1 3 0 32 272.27 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3,4,5-trifluoro-N-[(3S)-pyrrolidin-3-yl]benzamide N-ethyl-3,4,5-trifluoro-N-[(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) 1.53 5.52 -39.63 2 3 1 37 273.278 3 ↓
Hi High (pH 8-9.5) 1.53 4.08 -6.48 1 3 0 32 272.27 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-propyl-N-[(3R)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-propyl-N-[(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) 2.03 6.5 -39.82 2 3 1 37 287.305 4 ↓
Hi High (pH 8-9.5) 2.03 5.06 -5.22 1 3 0 32 286.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide 3,4,5-trifluoro-N-propyl-N-[(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) 2.03 6.25 -39.94 2 3 1 37 287.305 4 ↓
Hi High (pH 8-9.5) 2.03 4.82 -6.05 1 3 0 32 286.297 4 ↓

Parameters Provided:

ring.id = 37552
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 = 37552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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