UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(4-methylpiperazin-1-yl)methanone [5-(3-hydroxyprop-1-ynyl)-3-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) -0.89 0.95 -10.17 1 5 0 57 259.309 1 ↓
Mid Mid (pH 6-8) -0.89 3.3 -48.41 2 5 1 58 260.317 1 ↓

Analogs

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Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(4-methylpiperazin-1-yl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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 1.73 -8.81 1 5 0 57 273.336 2 ↓
Mid Mid (pH 6-8) -0.62 4.08 -46.31 2 5 1 58 274.344 2 ↓

Analogs

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Popular Name: 1-[4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[5-(3-hydroxyprop-1-ynyl)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) -1.53 2.33 -16.73 1 6 0 74 287.319 1 ↓

Analogs

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Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [4-(2-hydroxyethyl)piperazin-1-y…

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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) -1.52 -1.61 -11.99 2 6 0 77 289.335 3 ↓
Lo Low (pH 4.5-6) -1.52 0.68 -44.89 3 6 1 78 290.343 3 ↓

Analogs

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Popular Name: (E)-3-[5-(4-methylpiperazine-1-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(4-methylpiperazine-1-c…

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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) -0.67 3.98 -46.75 0 6 -1 77 274.3 3 ↓
Mid Mid (pH 6-8) -0.67 6.33 -74.26 1 6 0 78 275.308 3 ↓

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-(4-methylpiperazin-1-yl)methanone [5-(3-aminoprop-1-ynyl)-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) -1.46 1.66 -56.94 3 5 1 64 259.333 1 ↓
Mid Mid (pH 6-8) -1.46 1.25 -8.23 2 5 0 62 258.325 1 ↓
Mid Mid (pH 6-8) -1.46 3.6 -46.26 3 5 1 64 259.333 1 ↓

Analogs

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Popular Name: 1-[4-[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[5-(3-aminoprop-1-ynyl)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) -2.09 3.09 -64.85 3 6 1 81 287.343 1 ↓
Mid Mid (pH 6-8) -2.09 2.69 -14.81 2 6 0 80 286.335 1 ↓

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-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) -2.09 -0.9 -57.51 4 6 1 84 289.359 3 ↓
Mid Mid (pH 6-8) -2.09 -1.31 -9.89 3 6 0 83 288.351 3 ↓
Lo Low (pH 4.5-6) -2.09 1.39 -107.63 5 6 2 86 290.367 3 ↓

Analogs

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Popular Name: (5-bromo-3-pyridyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (5-bromo-3-pyridyl)-(4-prop-2-yn…

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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) 0.67 4.07 -7 0 4 0 36 308.179 2 ↓
Lo Low (pH 4.5-6) 0.67 6.21 -44.33 1 4 1 38 309.187 2 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 3.75 -10.46 0 6 0 63 342.193 4 ↓
Lo Low (pH 4.5-6) 0.38 5.74 -47.19 1 6 1 64 343.201 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.56 1.56 -13.09 2 7 0 89 292.339 4 ↓
Lo Low (pH 4.5-6) -0.56 3.7 -50.12 3 7 1 90 293.347 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.57 1.83 -11.77 2 7 0 89 278.312 2 ↓
Lo Low (pH 4.5-6) -0.57 2.24 -39.47 3 7 1 90 279.32 2 ↓

Analogs

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Popular Name: 4-(5-amino-2-methyl-pyridine-3-carbonyl)piperazine-1-sulfonamide 4-(5-amino-2-methyl-pyridine-3-c…

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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) -1.66 -3.03 -14.93 4 8 0 123 299.356 2 ↓
Hi High (pH 8-9.5) -1.66 -2.54 -42.34 3 8 -1 120 298.348 2 ↓
Lo Low (pH 4.5-6) -1.66 -2.63 -43.29 5 8 1 124 300.364 2 ↓

Analogs

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Popular Name: (5-bromo-3-pyridyl)-[4-(2-dimethylaminoethyl)piperazin-1-yl]methanone (5-bromo-3-pyridyl)-[4-(2-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 4.84 -41.85 1 5 1 41 342.261 4 ↓
Hi High (pH 8-9.5) 0.54 2.36 -6.54 0 5 0 40 341.253 4 ↓

Analogs

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Popular Name: N-allyl-2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(5-bromopyridine-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) 0.77 2.74 -10.33 1 6 0 66 367.247 5 ↓

Analogs

39549485
39549485

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Popular Name: (4-methylpiperazino)[6-(trifluoromethyl)-3-pyridinyl]methanone (4-methylpiperazino)[6-(trifluor…

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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) 0.53 3.06 -7.2 0 4 0 36 273.258 2 ↓
Mid Mid (pH 6-8) 0.53 5.46 -47.6 1 4 1 38 274.266 2 ↓

Analogs

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Popular Name: [(3R)-3-methylpiperazin-1-yl]-(3-pyridyl)methanone [(3R)-3-methylpiperazin-1-yl]-(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) -0.36 2.85 -46.59 2 4 1 50 206.269 1 ↓
Mid Mid (pH 6-8) -0.36 1.71 -9.58 1 4 0 45 205.261 1 ↓

Analogs

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Popular Name: [(3S)-3-methylpiperazin-1-yl]-(3-pyridyl)methanone [(3S)-3-methylpiperazin-1-yl]-(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) -0.36 2.81 -46.71 2 4 1 50 206.269 1 ↓
Mid Mid (pH 6-8) -0.36 1.71 -9.84 1 4 0 45 205.261 1 ↓

Analogs

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Popular Name: (6-amino-5-chloro-3-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (6-amino-5-chloro-3-pyridyl)-(4-…

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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) 1.11 5.89 -42.75 3 5 1 64 297.81 3 ↓
Mid Mid (pH 6-8) 1.11 3.99 -6.54 2 5 0 62 296.802 3 ↓

Analogs

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Popular Name: [(2R,5R)-2,5-dimethylpiperazin-1-yl]-(3-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) -0.02 3.58 -45.8 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.02 2.31 -8.12 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-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) -0.02 3.32 -46.93 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.02 2.08 -6.93 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2R,5S)-2,5-dimethylpiperazin-1-yl]-(3-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) -0.02 3.36 -46.57 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.02 2.11 -6.88 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: [(2S,5S)-2,5-dimethylpiperazin-1-yl]-(3-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) -0.02 3.71 -48.59 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.02 2.55 -9.37 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: (2,2-dimethylpiperazin-1-yl)-(3-pyridyl)methanone (2,2-dimethylpiperazin-1-yl)-(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) -0.23 3.35 -50.45 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.23 2.02 -7.44 1 4 0 45 219.288 1 ↓

Analogs

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Popular Name: 4-(2,6-dichloropyridine-3-carbonyl)-N,N-diethyl-piperazine-1-sulfonamide 4-(2,6-dichloropyridine-3-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) 1.68 3.91 -18.15 0 7 0 74 395.312 5 ↓

Analogs

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Popular Name: 3,3,3-trifluoro-1-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]propan-1-one 3,3,3-trifluoro-1-[4-(6-methylpy…

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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) 0.13 5.36 -16.38 0 5 0 54 315.295 3 ↓

Analogs

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Popular Name: 1-[4-[6-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-4-methyl-pentan-1-one 1-[4-[6-(dimethylamino)pyridine-…

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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) 1.25 8.01 -15.96 0 6 0 57 332.448 5 ↓
Lo Low (pH 4.5-6) 1.25 8.34 -43.75 1 6 1 58 333.456 5 ↓

Analogs

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Popular Name: isobutyl isobutyl

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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) 0.99 4.83 -16.04 0 8 0 81 365.43 8 ↓

Analogs

39263471
39263471

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Popular Name: N-butyl-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]acetamide N-butyl-2-[4-(2-methylsulfanylpy…

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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) 1.49 4.23 -16.85 1 6 0 66 350.488 7 ↓

Analogs

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Popular Name: (6-amino-5-chloro-3-pyridyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (6-amino-5-chloro-3-pyridyl)-[4-…

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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) 0.92 2.67 -8 2 5 0 62 322.718 3 ↓

Analogs

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Popular Name: (2-methoxy-3-pyridyl)-piperazin-1-yl-methanone (2-methoxy-3-pyridyl)-piperazin-…

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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) -0.69 1.47 -53.76 2 5 1 59 222.268 2 ↓
Mid Mid (pH 6-8) -0.69 0.14 -12.79 1 5 0 54 221.26 2 ↓

Analogs

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Popular Name: [4-(3-aminopropyl)piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-(3-aminopropyl)piperazin-1-yl…

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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 0.25 -54.84 3 6 1 73 279.364 5 ↓
Lo Low (pH 4.5-6) -1.02 2.47 -122.36 4 6 2 75 280.372 5 ↓

Analogs

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Popular Name: [4-(2-aminoethyl)piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-(2-aminoethyl)piperazin-1-yl]…

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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) -1.29 -0.51 -55.72 3 6 1 73 265.337 4 ↓
Hi High (pH 8-9.5) -1.29 -0.9 -13.22 2 6 0 72 264.329 4 ↓

Analogs

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Popular Name: [4-(4-aminobutyl)piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-(4-aminobutyl)piperazin-1-yl]…

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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) -0.75 1.04 -53.87 3 6 1 73 293.391 6 ↓
Mid Mid (pH 6-8) -0.75 3.25 -113.68 4 6 2 75 294.399 6 ↓

Analogs

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Popular Name: [4-[(2S)-3-amino-2-methyl-propyl]piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-[(2S)-3-amino-2-methyl-propyl…

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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 1.25 -56.65 3 6 1 73 293.391 5 ↓
Lo Low (pH 4.5-6) -0.54 3.18 -121.67 4 6 2 75 294.399 5 ↓

Analogs

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Popular Name: [4-[(2R)-3-amino-2-methyl-propyl]piperazin-1-yl]-(2-methoxy-3-pyridyl)methanone [4-[(2R)-3-amino-2-methyl-propyl…

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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 1.43 -54.47 3 6 1 73 293.391 5 ↓
Lo Low (pH 4.5-6) -0.54 2.9 -119.1 4 6 2 75 294.399 5 ↓

Analogs

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Popular Name: (2-methoxy-3-pyridyl)-[(2R)-2-methylpiperazin-1-yl]methanone (2-methoxy-3-pyridyl)-[(2R)-2-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) -0.36 2.24 -55.94 2 5 1 59 236.295 2 ↓
Mid Mid (pH 6-8) -0.36 0.9 -12.16 1 5 0 54 235.287 2 ↓

Analogs

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Popular Name: (2-methoxy-3-pyridyl)-[(2S)-2-methylpiperazin-1-yl]methanone (2-methoxy-3-pyridyl)-[(2S)-2-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) -0.36 2.15 -57.63 2 5 1 59 236.295 2 ↓
Mid Mid (pH 6-8) -0.36 0.81 -12.19 1 5 0 54 235.287 2 ↓

Analogs

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Popular Name: 4-(2-methoxypyridine-3-carbonyl)piperazine-1-sulfonamide 4-(2-methoxypyridine-3-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) -1.34 -2.69 -17.42 2 8 0 106 300.34 3 ↓
Hi High (pH 8-9.5) -1.34 -2.2 -45.8 1 8 -1 103 299.332 3 ↓

Analogs

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Popular Name: tert-butyl 4-[(5-bromo-3-pyridinyl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate tert-butyl 4-[(5-bromo-3-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) 1.55 5.92 -9.27 0 6 0 63 370.247 3 ↓

Analogs

42200167
42200167

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Popular Name: (5-bromo-3-pyridinyl)(piperazino)methanone (5-bromo-3-pyridinyl)(piperazino…

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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 2.77 -50.14 2 4 1 50 271.138 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(3-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) -0.38 2.81 -49.22 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.38 1.41 -6.76 1 4 0 45 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(3-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) -0.38 3.38 -49.92 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.38 2.06 -7.17 1 4 0 45 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(3-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) -0.38 3.39 -48.7 2 4 1 50 220.296 1 ↓
Mid Mid (pH 6-8) -0.38 2.04 -7.49 1 4 0 45 219.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-3-pyridyl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-3-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) 0.58 3.42 -49.65 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 0.58 2.01 -5.13 1 4 0 45 298.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-3-pyridyl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-3-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) 0.58 3.99 -51.56 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 0.58 2.66 -5.86 1 4 0 45 298.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-3-pyridyl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (5-bromo-3-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) 0.58 3.99 -49.69 2 4 1 50 299.192 1 ↓
Mid Mid (pH 6-8) 0.58 2.64 -6.12 1 4 0 45 298.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(2-methoxy-3-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) -0.03 1.45 -51.49 2 5 1 59 250.322 2 ↓
Mid Mid (pH 6-8) -0.03 0.11 -10.43 1 5 0 54 249.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(2-methoxy-3-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) -0.03 2.88 -57.39 2 5 1 59 250.322 2 ↓
Mid Mid (pH 6-8) -0.03 1.55 -12.09 1 5 0 54 249.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(2-methoxy-3-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) -0.03 2.77 -53.05 2 5 1 59 250.322 2 ↓
Mid Mid (pH 6-8) -0.03 1.41 -12.11 1 5 0 54 249.314 2 ↓

Parameters Provided:

ring.id = 2516
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 = 2516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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