UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42797056
42797056

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Popular Name: 6-(4-propylpiperazine-1-carbonyl)pyridine-2-carboxylic 6-(4-propylpiperazine-1-carbonyl…

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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 7.3 -53.88 1 6 0 78 277.324 4 ↓
Mid Mid (pH 6-8) 0.62 5.05 -45.97 0 6 -1 77 276.316 4 ↓

Analogs

42797056
42797056
36190758
36190758

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Popular Name: 6-(4-methylpiperazine-1-carbonyl)pyridine-2-carboxylic 6-(4-methylpiperazine-1-carbonyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.26 3.5 -45.93 0 6 -1 77 248.262 2 ↓
Mid Mid (pH 6-8) -0.26 5.9 -56.13 1 6 0 78 249.27 2 ↓

Analogs

42797056
42797056
36190758
36190758

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Popular Name: 6-(4-acetylpiperazine-1-carbonyl)pyridine-2-carboxylic 6-(4-acetylpiperazine-1-carbonyl…

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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 4.86 -53.88 0 7 -1 94 276.272 2 ↓

Analogs

42797056
42797056
36190758
36190758

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Popular Name: 6-(4-ethylpiperazine-1-carbonyl)pyridine-2-carboxylic 6-(4-ethylpiperazine-1-carbonyl)…

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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) 0.12 6.56 -53.72 1 6 0 78 263.297 3 ↓
Mid Mid (pH 6-8) 0.12 4.29 -46.01 0 6 -1 77 262.289 3 ↓

Analogs

37037781
37037781
37038292
37038292
22418
22418

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Popular Name: (4-methylpiperazin-1-yl)-(2-pyridyl)methanone (4-methylpiperazin-1-yl)-(2-pyri…

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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) 0.10 3.01 -8.62 0 4 0 36 205.261 1 ↓

Analogs

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Popular Name: [4,6-bis(trifluoromethyl)-2-pyridinyl](4-methylpiperazino)methanone [4,6-bis(trifluoromethyl)-2-pyri…

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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) 2.68 5.08 -4.75 0 4 0 36 341.255 3 ↓
Mid Mid (pH 6-8) 2.68 7.48 -41.06 1 4 1 38 342.263 3 ↓

Analogs

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Popular Name: [(3R)-3-methylpiperazin-1-yl]-(2-pyridyl)methanone [(3R)-3-methylpiperazin-1-yl]-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.18 3.78 -42.52 2 4 1 50 206.269 1 ↓
Mid Mid (pH 6-8) 0.18 2.52 -8.82 1 4 0 45 205.261 1 ↓

Analogs

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Popular Name: [(3S)-3-methylpiperazin-1-yl]-(2-pyridyl)methanone [(3S)-3-methylpiperazin-1-yl]-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.18 3.81 -42.58 2 4 1 50 206.269 1 ↓
Mid Mid (pH 6-8) 0.18 2.56 -8.68 1 4 0 45 205.261 1 ↓

Analogs

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Popular Name: (3-hydroxy-2-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (3-hydroxy-2-pyridyl)-(4-isobuty…

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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) 1.34 3.13 -28.87 1 5 0 61 263.341 3 ↓
Mid Mid (pH 6-8) 1.34 3.59 -10.76 1 5 0 57 263.341 3 ↓
Mid Mid (pH 6-8) 1.34 4.38 -51.58 0 5 -1 59 262.333 3 ↓

Analogs

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Popular Name: [(2R,5R)-2,5-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2R,5R)-2,5-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 4.58 -42.15 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.51 3.3 -8.78 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2S,5R)-2,5-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2S,5R)-2,5-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 4.28 -42.08 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.51 3.05 -7.82 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2R,5S)-2,5-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2R,5S)-2,5-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 4.41 -41.96 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.51 3.16 -7.74 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2S,5S)-2,5-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2S,5S)-2,5-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 4.56 -42.05 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.51 3.39 -8.94 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: (2,2-dimethylpiperazin-1-yl)-(2-pyridyl)methanone (2,2-dimethylpiperazin-1-yl)-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 4.33 -45.07 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.31 2.97 -7.98 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: 6-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-3-carboxylic 6-(4-methylsulfonylpiperazine-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.95 2.51 -48.49 0 8 -1 111 312.327 3 ↓

Analogs

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Popular Name: (3-hydroxy-2-pyridyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (3-hydroxy-2-pyridyl)-[4-(2,2,2-…

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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) 1.14 3.79 -52.03 0 5 -1 59 288.249 3 ↓
Mid Mid (pH 6-8) 1.14 1.84 -31.11 1 5 0 61 289.257 3 ↓
Mid Mid (pH 6-8) 1.14 2.8 -12.32 1 5 0 57 289.257 3 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 3.9 -47.24 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.16 1.7 -8.85 1 4 0 45 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 4.36 -44.88 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.16 3.04 -7.9 1 4 0 45 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(2-pyridyl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 4.49 -44.45 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) 0.16 3.12 -7.66 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: 6-(piperazine-1-carbonyl)pyridine-3-carbonitrile 6-(piperazine-1-carbonyl)pyridin…

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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) -0.74 3.51 -48.52 2 5 1 74 217.252 1 ↓
Mid Mid (pH 6-8) -0.74 2.21 -8.55 1 5 0 69 216.244 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(3-hydroxy-2-pyridyl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 1.09 -46.97 3 5 1 70 236.295 1 ↓
Hi High (pH 8-9.5) 0.28 0.57 -50.43 1 5 -1 68 234.279 1 ↓
Mid Mid (pH 6-8) 0.28 0.2 -33.76 2 5 0 70 235.287 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(3-hydroxy-2-pyridyl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 2.78 -46.15 3 5 1 70 236.295 1 ↓
Hi High (pH 8-9.5) 0.28 2.45 -51.53 1 5 -1 68 234.279 1 ↓
Mid Mid (pH 6-8) 0.28 2.34 -38.15 2 5 0 70 235.287 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(3-hydroxy-2-pyridyl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 2.83 -46.72 3 5 1 70 236.295 1 ↓
Hi High (pH 8-9.5) 0.28 2.47 -51.81 1 5 -1 68 234.279 1 ↓
Mid Mid (pH 6-8) 0.28 1.47 -9.63 2 5 0 65 235.287 1 ↓

Analogs

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Popular Name: (5-bromo-2-pyridyl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-2-pyridyl)-[(2S,6R)-2,6…

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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) 1.14 4.49 -47.35 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 1.14 2.29 -6.7 1 4 0 45 298.184 1 ↓

Analogs

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Popular Name: (5-bromo-2-pyridyl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-2-pyridyl)-[(2S,6S)-2,6…

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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) 1.14 4.96 -44.17 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 1.14 3.63 -5.22 1 4 0 45 298.184 1 ↓

Analogs

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Popular Name: (5-bromo-2-pyridyl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-2-pyridyl)-[(2R,6R)-2,6…

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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) 1.14 5.07 -43.92 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 1.14 3.72 -5.07 1 4 0 45 298.184 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(6-methyl-2-pyridyl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.22 4.09 -46.86 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.22 2.6 -7.26 1 4 0 45 233.315 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(6-methyl-2-pyridyl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.22 4.96 -44.66 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.22 3.83 -7.62 1 4 0 45 233.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(6-methyl-2-pyridyl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.22 5.06 -44.41 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.22 3.86 -7.44 1 4 0 45 233.315 1 ↓

Analogs

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Popular Name: 6-[(2S,6R)-2,6-dimethylpiperazine-1-carbonyl]pyridine-3-carbonitrile 6-[(2S,6R)-2,6-dimethylpiperazin…

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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 4.27 -51.02 2 5 1 74 245.306 1 ↓
Mid Mid (pH 6-8) -0.08 2.98 -8.69 1 5 0 69 244.298 1 ↓

Analogs

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Popular Name: 6-[(2S,6S)-2,6-dimethylpiperazine-1-carbonyl]pyridine-3-carbonitrile 6-[(2S,6S)-2,6-dimethylpiperazin…

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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 4.74 -48.14 2 5 1 74 245.306 1 ↓
Mid Mid (pH 6-8) -0.08 3.42 -7.79 1 5 0 69 244.298 1 ↓

Analogs

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Popular Name: 6-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]pyridine-3-carbonitrile 6-[(2R,6R)-2,6-dimethylpiperazin…

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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 4.86 -47.78 2 5 1 74 245.306 1 ↓
Mid Mid (pH 6-8) -0.08 3.49 -7.64 1 5 0 69 244.298 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-pyridyl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 3.73 -48.69 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.95 2.41 -8.97 1 4 0 45 233.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-pyridyl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 4.26 -49.11 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.95 3.07 -9.1 1 4 0 45 233.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-pyridyl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 4.38 -46.87 2 4 1 50 234.323 1 ↓
Mid Mid (pH 6-8) 0.95 3.18 -8.95 1 4 0 45 233.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,6-dichloro-2-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (3,6-dichloro-2-pyridyl)-[4-[(1R…

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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) 3.34 5.83 -6.85 0 4 0 36 316.232 3 ↓
Mid Mid (pH 6-8) 3.34 7.86 -36.58 1 4 1 38 317.24 3 ↓

Analogs

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Popular Name: (3,6-dichloro-2-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (3,6-dichloro-2-pyridyl)-[4-[(1S…

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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) 3.34 6.37 -6.14 0 4 0 36 316.232 3 ↓
Mid Mid (pH 6-8) 3.34 7.97 -35.08 1 4 1 38 317.24 3 ↓

Analogs

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Popular Name: (4-chloro-2-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (4-chloro-2-pyridyl)-[4-[(1R)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 5.88 -7.14 0 4 0 36 281.787 3 ↓
Mid Mid (pH 6-8) 2.32 7.57 -38.17 1 4 1 38 282.795 3 ↓

Analogs

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Popular Name: (4-chloro-2-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (4-chloro-2-pyridyl)-[4-[(1S)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 5.8 -7.12 0 4 0 36 281.787 3 ↓
Mid Mid (pH 6-8) 2.32 7.6 -38.21 1 4 1 38 282.795 3 ↓

Analogs

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Popular Name: (6-chloro-2-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (6-chloro-2-pyridyl)-[4-[(1R)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 5.64 -6.27 0 4 0 36 281.787 3 ↓
Mid Mid (pH 6-8) 2.33 7.52 -34.68 1 4 1 38 282.795 3 ↓

Analogs

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Popular Name: (6-chloro-2-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (6-chloro-2-pyridyl)-[4-[(1S)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 5.7 -6.27 0 4 0 36 281.787 3 ↓
Mid Mid (pH 6-8) 2.33 7.51 -34.61 1 4 1 38 282.795 3 ↓

Analogs

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Popular Name: (3-hydroxy-2-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (3-hydroxy-2-pyridyl)-[4-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 2.87 -28.78 1 5 0 61 263.341 3 ↓
Mid Mid (pH 6-8) 1.42 4.01 -51.77 0 5 -1 59 262.333 3 ↓
Mid Mid (pH 6-8) 1.42 5.63 -38.1 2 5 1 58 264.349 3 ↓

Analogs

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Popular Name: (3-hydroxy-2-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (3-hydroxy-2-pyridyl)-[4-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 2.82 -29.03 1 5 0 61 263.341 3 ↓
Mid Mid (pH 6-8) 1.42 5.64 -37.88 2 5 1 58 264.349 3 ↓
Mid Mid (pH 6-8) 1.42 6.65 -61.09 1 5 0 61 263.341 3 ↓

Analogs

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Popular Name: 6-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyridine-3-carboxylic 6-[4-[(1R)-1-methylpropyl]pipera…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 5.92 -40.87 0 6 -1 77 290.343 4 ↓
Mid Mid (pH 6-8) 0.88 7.64 -60.88 1 6 0 78 291.351 4 ↓

Analogs

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Popular Name: 6-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyridine-3-carboxylic 6-[4-[(1S)-1-methylpropyl]pipera…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 5.86 -40.78 0 6 -1 77 290.343 4 ↓
Mid Mid (pH 6-8) 0.88 7.67 -61.1 1 6 0 78 291.351 4 ↓

Analogs

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Popular Name: 6-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyridine-2-carboxylic 6-[4-[(1R)-1-methylpropyl]pipera…

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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) 0.95 5.92 -45.83 0 6 -1 77 290.343 4 ↓
Mid Mid (pH 6-8) 0.95 7.67 -51.45 1 6 0 78 291.351 4 ↓

Analogs

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Popular Name: 6-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyridine-2-carboxylic 6-[4-[(1S)-1-methylpropyl]pipera…

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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) 0.95 5.69 -45.73 0 6 -1 77 290.343 4 ↓
Mid Mid (pH 6-8) 0.95 7.63 -52.63 1 6 0 78 291.351 4 ↓

Analogs

43412604
43412604

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Popular Name: 6-(4-isobutylpiperazine-1-carbonyl)pyridine-2-carboxylic 6-(4-isobutylpiperazine-1-carbon…

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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 8.03 -54.52 1 6 0 78 291.351 4 ↓
Mid Mid (pH 6-8) 0.86 6.01 -45.97 0 6 -1 77 290.343 4 ↓

Analogs

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Popular Name: [3-chloro-6-(methylamino)-2-pyridyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [3-chloro-6-(methylamino)-2-pyri…

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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) 2.52 5.08 -8.49 1 5 0 48 310.829 4 ↓
Mid Mid (pH 6-8) 2.52 7.26 -37.53 2 5 1 50 311.837 4 ↓

Analogs

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Popular Name: [3-chloro-6-(methylamino)-2-pyridyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [3-chloro-6-(methylamino)-2-pyri…

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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) 2.52 5.61 -8.12 1 5 0 48 310.829 4 ↓
Mid Mid (pH 6-8) 2.52 7.27 -37.26 2 5 1 50 311.837 4 ↓

Parameters Provided:

ring.id = 27737
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 27737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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