UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15021150
15021150

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Popular Name: 1-[(5-bromo-3-pyridyl)sulfonyl]piperazine 1-[(5-bromo-3-pyridyl)sulfonyl]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) 0.43 -0.38 -7.45 1 5 0 62 306.185 2 ↓
Mid Mid (pH 6-8) 0.43 0.86 -50.64 2 5 1 67 307.193 2 ↓

Analogs

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Popular Name: 3-[4-[(5-bromo-3-pyridyl)sulfonyl]piperazin-1-yl]propanoic 3-[4-[(5-bromo-3-pyridyl)sulfony…

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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) 0.54 4.41 -54.99 1 7 0 95 378.248 5 ↓
Mid Mid (pH 6-8) 0.54 2.2 -46.98 0 7 -1 94 377.24 5 ↓

Analogs

35609688
35609688
15021150
15021150

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Popular Name: 2-[4-[(5-bromo-3-pyridyl)sulfonyl]piperazin-1-yl]ethanol 2-[4-[(5-bromo-3-pyridyl)sulfony…

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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) 0.39 -1.77 -9.16 1 6 0 74 350.238 4 ↓
Lo Low (pH 4.5-6) 0.39 0.52 -43.95 2 6 1 75 351.246 4 ↓

Analogs

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Popular Name: 5-(4-isopropylpiperazin-1-yl)sulfonyl-N-methyl-pyridin-2-amine 5-(4-isopropylpiperazin-1-yl)sul…

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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 1.18 -9.39 1 6 0 66 298.412 4 ↓
Mid Mid (pH 6-8) 0.94 3.34 -42.99 2 6 1 67 299.42 4 ↓

Analogs

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Popular Name: N-ethyl-5-(4-isopropylpiperazin-1-yl)sulfonyl-pyridin-2-amine N-ethyl-5-(4-isopropylpiperazin-…

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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) 1.32 1.97 -8.89 1 6 0 66 312.439 5 ↓
Mid Mid (pH 6-8) 1.32 4.11 -42.58 2 6 1 67 313.447 5 ↓

Analogs

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Popular Name: 3-(4-isopropylpiperazin-1-yl)sulfonyl-N-methyl-pyridin-2-amine 3-(4-isopropylpiperazin-1-yl)sul…

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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) 0.72 2 -9.33 1 6 0 66 298.412 4 ↓
Mid Mid (pH 6-8) 0.72 4.1 -43.46 2 6 1 67 299.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-(4-isopropylpiperazin-1-yl)sulfonyl-pyridin-2-amine N-ethyl-3-(4-isopropylpiperazin-…

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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 2.82 -9.08 1 6 0 66 312.439 5 ↓
Mid Mid (pH 6-8) 1.10 4.9 -43.84 2 6 1 67 313.447 5 ↓

Analogs

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Popular Name: 5-bromo-3-(4-isopropylpiperazin-1-yl)sulfonyl-N-methyl-pyridin-2-amine 5-bromo-3-(4-isopropylpiperazin-…

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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) 1.68 2.59 -7.56 1 6 0 66 377.308 4 ↓
Mid Mid (pH 6-8) 1.68 4.69 -43.87 2 6 1 67 378.316 4 ↓

Analogs

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Popular Name: 5-(4-isopropylpiperazin-1-yl)sulfonylpyridin-2-amine 5-(4-isopropylpiperazin-1-yl)sul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 0.09 -9.58 2 6 0 80 284.385 3 ↓
Mid Mid (pH 6-8) 0.57 2.46 -42.56 3 6 1 81 285.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isopropylpiperazin-1-yl)sulfonylpyridin-2-amine 3-(4-isopropylpiperazin-1-yl)sul…

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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) 0.35 2.88 -42.92 3 6 1 81 285.393 3 ↓
Mid Mid (pH 6-8) 0.35 0.74 -8.78 2 6 0 80 284.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-3-(4-isopropylpiperazin-1-yl)sulfonyl-pyridin-2-amine 5-bromo-3-(4-isopropylpiperazin-…

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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) 1.31 1.33 -7.17 2 6 0 80 363.281 3 ↓
Mid Mid (pH 6-8) 1.31 3.47 -43.49 3 6 1 81 364.289 3 ↓

Analogs

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Popular Name: 1-[4-[(5,6-dichloro-3-pyridyl)sulfonyl]piperazin-1-yl]ethanone 1-[4-[(5,6-dichloro-3-pyridyl)su…

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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) 1.06 2.4 -13.93 0 6 0 71 338.216 2 ↓

Analogs

37979434
37979434
37979533
37979533
41679102
41679102
41679114
41679114
6435791
6435791

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Popular Name: 1-(6-Chloro-pyridine-3-sulfonyl)-4-methyl-piperazine 1-(6-Chloro-pyridine-3-sulfonyl)…

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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

Analogs

37979434
37979434
37979533
37979533
41679102
41679102
41679114
41679114
6435791
6435791

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Popular Name: 1-(6-Chloro-pyridine-3-sulfonyl)-4-ethyl-piperazine 1-(6-Chloro-pyridine-3-sulfonyl)…

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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

Analogs

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Popular Name: (2S)-2-[4-(3-pyridylsulfonyl)piperazin-1-yl]butanamide (2S)-2-[4-(3-pyridylsulfonyl)pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 -1.35 -15.91 2 7 0 97 312.395 5 ↓

Analogs

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Popular Name: (2R)-2-[4-(3-pyridylsulfonyl)piperazin-1-yl]butanamide (2R)-2-[4-(3-pyridylsulfonyl)pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 -1.53 -13.45 2 7 0 97 312.395 5 ↓

Analogs

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Popular Name: (2S,6R)-1-[(5-fluoro-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-fluoro-3-pyridyl)s…

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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) 0.44 1.72 -50.89 2 5 1 67 274.341 2 ↓
Mid Mid (pH 6-8) 0.44 0.37 -6.6 1 5 0 62 273.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[(5-fluoro-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-fluoro-3-pyridyl)s…

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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) 0.44 1.63 -50.04 2 5 1 67 274.341 2 ↓
Mid Mid (pH 6-8) 0.44 0.27 -7.31 1 5 0 62 273.333 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(5-fluoro-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-fluoro-3-pyridyl)s…

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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) 0.44 1.59 -49.98 2 5 1 67 274.341 2 ↓
Mid Mid (pH 6-8) 0.44 0.24 -7.38 1 5 0 62 273.333 2 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-(3-pyridylsulfonyl)piperazine (2S,6R)-2,6-dimethyl-1-(3-pyridy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 1.65 -50.98 2 5 1 67 256.351 2 ↓
Mid Mid (pH 6-8) 0.14 0.3 -8.37 1 5 0 62 255.343 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-(3-pyridylsulfonyl)piperazine (2S,6S)-2,6-dimethyl-1-(3-pyridy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 1.56 -50.16 2 5 1 67 256.351 2 ↓
Mid Mid (pH 6-8) 0.14 0.21 -9.28 1 5 0 62 255.343 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-1-(3-pyridylsulfonyl)piperazine (2R,6R)-2,6-dimethyl-1-(3-pyridy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 1.52 -50.29 2 5 1 67 256.351 2 ↓
Mid Mid (pH 6-8) 0.14 0.17 -9.12 1 5 0 62 255.343 2 ↓

Analogs

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Popular Name: (2S,6R)-1-[(5-bromo-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-bromo-3-pyridyl)su…

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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) 1.09 2.25 -50.47 2 5 1 67 335.247 2 ↓
Mid Mid (pH 6-8) 1.09 0.89 -6.29 1 5 0 62 334.239 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(5-bromo-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-bromo-3-pyridyl)su…

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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) 1.09 2.16 -49.6 2 5 1 67 335.247 2 ↓
Mid Mid (pH 6-8) 1.09 0.81 -7.03 1 5 0 62 334.239 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(5-bromo-3-pyridyl)sulfonyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-bromo-3-pyridyl)su…

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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) 1.09 2.11 -49.59 2 5 1 67 335.247 2 ↓
Mid Mid (pH 6-8) 1.09 0.76 -7.06 1 5 0 62 334.239 2 ↓

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)sulfonyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(6-chloro-3-pyridyl)sulfonyl]…

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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 4.71 -44.25 1 5 1 55 318.85 4 ↓
Mid Mid (pH 6-8) 2.30 2.86 -8.14 0 5 0 54 317.842 4 ↓

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)sulfonyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(6-chloro-3-pyridyl)sulfonyl]…

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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 4.68 -44.7 1 5 1 55 318.85 4 ↓
Mid Mid (pH 6-8) 2.30 2.84 -7.95 0 5 0 54 317.842 4 ↓

Analogs

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Popular Name: 1-[(2-chloro-3-pyridyl)sulfonyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(2-chloro-3-pyridyl)sulfonyl]…

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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) 2.08 4.4 -41.55 1 5 1 55 318.85 4 ↓
Mid Mid (pH 6-8) 2.08 2.56 -9.31 0 5 0 54 317.842 4 ↓

Analogs

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Popular Name: 1-[(2-chloro-3-pyridyl)sulfonyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(2-chloro-3-pyridyl)sulfonyl]…

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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) 2.08 4.37 -41.94 1 5 1 55 318.85 4 ↓
Mid Mid (pH 6-8) 2.08 2.54 -9.28 0 5 0 54 317.842 4 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-chloro-3-pyridyl)sulfonyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(5-bromo-2-chloro-3-pyridyl)s…

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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) 3.04 5 -40.63 1 5 1 55 397.746 4 ↓
Mid Mid (pH 6-8) 3.04 3.15 -6.2 0 5 0 54 396.738 4 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-chloro-3-pyridyl)sulfonyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(5-bromo-2-chloro-3-pyridyl)s…

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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) 3.04 5.02 -40.55 1 5 1 55 397.746 4 ↓
Mid Mid (pH 6-8) 3.04 3.21 -6.19 0 5 0 54 396.738 4 ↓

Analogs

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Popular Name: [5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonyl-2-pyridyl]hydrazine [5-[4-[(1R)-1-methylpropyl]piper…

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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 2.93 -43.94 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.86 1.08 -10.61 3 7 0 92 313.427 5 ↓

Analogs

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Popular Name: [5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonyl-2-pyridyl]hydrazine [5-[4-[(1S)-1-methylpropyl]piper…

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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 2.95 -44.05 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.86 1.12 -10.58 3 7 0 92 313.427 5 ↓

Analogs

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Popular Name: [3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonyl-2-pyridyl]hydrazine [3-[4-[(1R)-1-methylpropyl]piper…

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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 3.19 -43.28 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.65 1.37 -9.32 3 7 0 92 313.427 5 ↓

Analogs

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Popular Name: [3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonyl-2-pyridyl]hydrazine [3-[4-[(1S)-1-methylpropyl]piper…

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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 3.2 -42.77 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.65 1.42 -8.82 3 7 0 92 313.427 5 ↓

Analogs

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Popular Name: [5-(4-isobutylpiperazin-1-yl)sulfonyl-2-pyridyl]hydrazine [5-(4-isobutylpiperazin-1-yl)sul…

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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 3.28 -45.92 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.78 1.36 -10.37 3 7 0 92 313.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-isobutylpiperazin-1-yl)sulfonyl-2-pyridyl]hydrazine [3-(4-isobutylpiperazin-1-yl)sul…

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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) 0.56 3.57 -44.44 4 7 1 93 314.435 5 ↓
Mid Mid (pH 6-8) 0.56 1.68 -9.04 3 7 0 92 313.427 5 ↓

Analogs

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Popular Name: 1-[(5-bromo-3-pyridyl)sulfonyl]-4-[(1R)-1-methylpropyl]piperazine 1-[(5-bromo-3-pyridyl)sulfonyl]-…

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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 4.86 -42.88 1 5 1 55 363.301 4 ↓
Mid Mid (pH 6-8) 2.23 2.98 -6.63 0 5 0 54 362.293 4 ↓

Analogs

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Popular Name: 1-[(5-bromo-3-pyridyl)sulfonyl]-4-[(1S)-1-methylpropyl]piperazine 1-[(5-bromo-3-pyridyl)sulfonyl]-…

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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 4.86 -42.88 1 5 1 55 363.301 4 ↓
Mid Mid (pH 6-8) 2.23 3.01 -6.63 0 5 0 54 362.293 4 ↓

Analogs

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Popular Name: N-methyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine N-methyl-5-[4-[(1R)-1-methylprop…

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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) 1.48 3.92 -43.05 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.48 2.05 -9.08 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: N-methyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine N-methyl-5-[4-[(1S)-1-methylprop…

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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) 1.48 3.92 -42.96 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.48 2.07 -9.09 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: N-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine N-methyl-3-[4-[(1R)-1-methylprop…

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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) 1.26 4.63 -43.45 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.26 2.79 -9.17 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: N-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine N-methyl-3-[4-[(1S)-1-methylprop…

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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) 1.26 4.68 -43.62 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.26 2.89 -8.98 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: 5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonylpyridin-2-amine 5-[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) 1.10 3.02 -42.62 3 6 1 81 299.42 4 ↓
Mid Mid (pH 6-8) 1.10 1.16 -9.39 2 6 0 80 298.412 4 ↓

Analogs

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Popular Name: 5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonylpyridin-2-amine 5-[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) 1.10 3.04 -42.73 3 6 1 81 299.42 4 ↓
Mid Mid (pH 6-8) 1.10 1.23 -9.41 2 6 0 80 298.412 4 ↓

Analogs

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Popular Name: 5-bromo-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine 5-bromo-3-[4-[(1R)-1-methylpropy…

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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) 1.84 4.01 -43.41 3 6 1 81 378.316 4 ↓
Mid Mid (pH 6-8) 1.84 2.15 -7.24 2 6 0 80 377.308 4 ↓

Analogs

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Popular Name: 5-bromo-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]sulfonyl-pyridin-2-amine 5-bromo-3-[4-[(1S)-1-methylpropy…

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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) 1.84 4.02 -43.69 3 6 1 81 378.316 4 ↓
Mid Mid (pH 6-8) 1.84 2.22 -6.92 2 6 0 80 377.308 4 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)sulfonyl-N-methyl-pyridin-2-amine 5-(4-isobutylpiperazin-1-yl)sulf…

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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) 1.39 4.27 -45.1 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.39 2.33 -9.11 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: 3-(4-isobutylpiperazin-1-yl)sulfonyl-N-methyl-pyridin-2-amine 3-(4-isobutylpiperazin-1-yl)sulf…

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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) 1.18 5.01 -45.62 2 6 1 67 313.447 5 ↓
Mid Mid (pH 6-8) 1.18 3.21 -8.97 1 6 0 66 312.439 5 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)sulfonylpyridin-2-amine 5-(4-isobutylpiperazin-1-yl)sulf…

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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 3.38 -44.53 3 6 1 81 299.42 4 ↓
Mid Mid (pH 6-8) 1.02 1.45 -9.51 2 6 0 80 298.412 4 ↓

Parameters Provided:

ring.id = 5897
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 = 5897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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