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    • Cart Contents | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF

    OXA-1 hit pick (Public by klingnei) top 100 & lower picks Purchasability Report

    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    3881019
    3881019

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Amino-N-(4-chloro-phenyl)-succinamic acid 3-Amino-N-(4-chloro-phenyl)-succ…

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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) 0.17 1.87 -41.12 4 5 0 97 242.662 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S)-2-ethyl-1-piperidyl]-(6-methoxypyridazin-3-yl)methanone [(2S)-2-ethyl-1-piperidyl]-(6-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) 1.87 3.53 -5.87 0 5 0 55 249.314 3 ↓

    Analogs

    6472694
    6472694

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-fluorophenyl)methyl (4-fluorophenyl)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) 2.06 6.23 -6.77 2 4 0 65 246.241 4 ↓

    Analogs

    7608452
    7608452
    14474626
    14474626
    14474628
    14474628

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-acetylphenyl)cyclohex-3-ene-1-carboxamide N-(4-acetylphenyl)cyclohex-3-ene…

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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) 2.82 7.05 -9.87 1 3 0 46 243.306 3 ↓

    Analogs

    4533713
    4533713

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-3-(5-methyl-3-oxo-isoxazol-4-yl)-propanoic 3-amino-3-(5-methyl-3-oxo-isoxaz…

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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) -2.98 -2.53 -42.44 4 6 0 113 186.167 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-5-(azepan-1-ylmethyl)-4H-1,2,4-triazole-3-thiol 4-amino-5-(azepan-1-ylmethyl)-4H…

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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 5.79 -47.93 3 5 0 61 227.337 2 ↓
    Hi High (pH 8-9.5) 0.88 3.72 -41.31 2 5 -1 60 226.329 2 ↓

    Analogs

    3881018
    3881018

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Amino-N-(4-chloro-phenyl)-succinamic acid 3-Amino-N-(4-chloro-phenyl)-succ…

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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) 0.17 1.88 -40.26 4 5 0 97 242.662 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-acetylphenyl)hex-4-ynamide N-(4-acetylphenyl)hex-4-ynamide

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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) 2.53 6.85 -11.15 1 3 0 46 229.279 4 ↓

    Analogs

    6431787
    6431787
    6540609
    6540609

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-cyano-N-(2-oxo-2-propylamino-ethyl)benzamide 4-cyano-N-(2-oxo-2-propylamino-e…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 3.26 -10.67 2 5 0 82 245.282 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(Trifluoromethyl)benzenesulfinic acid sodium salt 3-(Trifluoromethyl)benzenesulfin…

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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 1.48 -13.74 1 2 0 37 210.176 2 ↓

    Analogs

    259628
    259628

    Draw Identity 99% 90% 80% 70%

    Popular Name:

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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) 2.35 4.17 -13.27 2 5 0 75 241.25 3 ↓
    Hi High (pH 8-9.5) 2.35 5.02 -61.51 1 5 -1 77 240.242 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.98 5.5 -15.93 1 6 0 99 248.267 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzyl (5-formyl-1H-imidazol-2-yl)carbamate Benzyl (5-formyl-1H-imidazol-2-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) 1.58 5.73 -14.59 2 6 0 84 245.238 5 ↓
    Hi High (pH 8-9.5) 1.58 5.38 -43.22 1 6 -1 82 244.23 5 ↓

    Analogs

    16640002
    16640002

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(azetidin-1-ylcarbonylmethyl)-2-phenyl-acetamide N-(azetidin-1-ylcarbonylmethyl)-…

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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) 0.71 4.39 -11.29 1 4 0 49 232.283 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-ethyl-N-[(1R,3R)-3-methylsulfanylcyclopentyl]pyrimidin-4-amine 6-ethyl-N-[(1R,3R)-3-methylsulfa…

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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) 2.18 7.61 -5.31 1 3 0 38 237.372 4 ↓
    Mid Mid (pH 6-8) 2.18 7.99 -30.71 2 3 1 39 238.38 4 ↓

    Analogs

    17060245
    17060245

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.65 6.47 -9.85 0 4 0 60 226.272 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: dimethylcarbamoylmethyl dimethylcarbamoylmethyl

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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) 1.03 5.24 -10.69 2 5 0 73 236.271 4 ↓

    Analogs

    1590679
    1590679

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-2-phenoxy-1-oxa-3,4-diaza-2$l^{5}-phosphacyclohexane 4-methyl-2-phenoxy-1-oxa-3,4-dia…

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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) 0.93 3.62 -11.88 1 5 0 51 228.188 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-fluoro-N-(propylcarbamoylmethyl)benzamide 2-fluoro-N-(propylcarbamoylmethy…

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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 2.95 -12.09 2 4 0 58 238.262 5 ↓

    Analogs

    55625575
    55625575

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-N-(propylcarbamoylmethyl)benzamide 4-fluoro-N-(propylcarbamoylmethy…

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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) 1.78 2.94 -8.46 2 4 0 58 238.262 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-fluoro-4-hydroxy-8-methyl-quinoline-3-carbohydrazide 5-fluoro-4-hydroxy-8-methyl-quin…

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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 2.28 -17.54 4 5 0 88 235.218 1 ↓
    Hi High (pH 8-9.5) 0.83 2.25 -55.77 3 5 -1 91 234.21 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (Z)-3-amino-2-cyano-4,4,4-trifluoro-but-2-enoic-acid-ethyl-ester (Z)-3-amino-2-cyano-4,4,4-triflu…

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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) 1.24 2.85 -8.8 2 4 0 76 208.139 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3aS,6aR)-1-(o-tolyl)-4,6a-dihydro-3aH-cyclopenta[c]pyrazol-3-yl]ethanone 1-[(3aS,6aR)-1-(o-tolyl)-4,6a-di…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.77 8.43 -5.7 0 3 0 33 240.306 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-ethyl-N-[(1S,3R)-3-methylsulfanylcyclopentyl]pyrimidin-4-amine 6-ethyl-N-[(1S,3R)-3-methylsulfa…

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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) 2.18 7.62 -6.05 1 3 0 38 237.372 4 ↓
    Mid Mid (pH 6-8) 2.18 8 -30.86 2 3 1 39 238.38 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: m-tolyl m-tolyl

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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) 3.10 8 -9.43 1 4 0 55 242.278 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-isobutyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide N-isobutyl-1H-pyrrolo[2,3-b]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) 1.65 4.48 -9.24 2 4 0 58 217.272 3 ↓

    Analogs

    4533721
    4533721

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-beta-aspartyl-L-glycine L-beta-aspartyl-L-glycine

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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 -4.8 -67.08 4 7 -1 136 189.147 5 ↓

    Analogs

    19798387
    19798387
    19798388
    19798388
    34614935
    34614935
    34624837
    34624837
    6093700
    6093700

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-3-(5,7-diazabicyclo[4.3.0]nona-1,3,6,8-tetraen-9-yl)propanoic 2-amino-3-(5,7-diazabicyclo[4.3.…

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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) -1.98 -3.61 -43.28 4 5 0 96 205.217 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.03 6.43 -46.72 0 5 -1 76 249.242 4 ↓
    Lo Low (pH 4.5-6) 1.03 4.45 -11.1 1 5 0 73 250.25 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-propyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide N-propyl-1H-pyrrolo[2,3-b]pyridi…

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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 3.74 -9.45 2 4 0 58 203.245 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[2-(2-oxohexahydropyrimidin-1-yl)acetyl]amino]propanamide (2S)-2-[[2-(2-oxohexahydropyrimi…

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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) -0.09 -2.5 -17.81 4 7 0 105 228.252 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-cyclopentyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide N-cyclopentyl-1H-pyrrolo[2,3-b]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) 1.92 5.13 -9.37 2 4 0 58 229.283 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methylcarbamoylmethyl methylcarbamoylmethyl

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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) 1.50 7.1 -11.88 1 4 0 55 247.294 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N1-isopropyl-2-[(5-methylisoxazol-3-yl)carbonyl]hydrazine-1-carboxamide N1-isopropyl-2-[(5-methylisoxazo…

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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 0.49 -10.09 3 7 0 96 226.236 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-cyclopentylsulfonyl-N-cyclopropyl-propanamide 3-cyclopentylsulfonyl-N-cyclopro…

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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 2.54 -12.37 1 4 0 63 245.344 5 ↓

    Analogs

    4533715
    4533715

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-3-(5-methyl-3-oxo-isoxazol-4-yl)-propanoic 3-amino-3-(5-methyl-3-oxo-isoxaz…

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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) -2.98 -2.52 -43.23 4 6 0 113 186.167 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydroxy-N-(o-tolylmethyl)benzamide 2-hydroxy-N-(o-tolylmethyl)benza…

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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) 3.42 5.95 -9.51 2 3 0 49 241.29 3 ↓
    Hi High (pH 8-9.5) 3.42 6.96 -54.61 1 3 -1 52 240.282 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-pyridyl)-3-[(1S)-1-(2-thienyl)ethyl]urea 1-(3-pyridyl)-3-[(1S)-1-(2-thien…

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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 4.08 -8.04 2 4 0 54 247.323 3 ↓
    Lo Low (pH 4.5-6) 2.23 4.54 -37 3 4 1 55 248.331 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3aR,6aR)-1-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrazol-3-yl]ethanone 1-[(3aR,6aR)-1-phenyl-4,6a-dihyd…

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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) 2.37 7.43 -6.19 0 3 0 33 226.279 2 ↓

    Analogs

    37841761
    37841761
    37842235
    37842235

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-6-oxo-N-(2-pyridylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide N-methyl-6-oxo-N-(2-pyridylmethy…

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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 2.75 -8.66 1 6 0 75 246.27 3 ↓
    Lo Low (pH 4.5-6) -0.69 3.27 -36.26 2 6 1 76 247.278 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R)-2-ethyl-1-piperidyl]-(6-methoxypyridazin-3-yl)methanone [(2R)-2-ethyl-1-piperidyl]-(6-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) 1.87 3.51 -5.83 0 5 0 55 249.314 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-A58285768-001-01-5 BRD-A58285768-001-01-5

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    And 19 More

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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 7.08 -45.4 1 4 -1 69 244.27 3 ↓
    Lo Low (pH 4.5-6) 2.02 5.3 -8.94 2 4 0 66 245.278 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-ethyl-N-[(1R,3S)-3-methylsulfanylcyclopentyl]pyrimidin-4-amine 6-ethyl-N-[(1R,3S)-3-methylsulfa…

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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) 2.18 7.53 -5.97 1 3 0 38 237.372 4 ↓
    Mid Mid (pH 6-8) 2.18 7.91 -31.21 2 3 1 39 238.38 4 ↓

    Analogs

    16685102
    16685102
    7494070
    7494070

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(N-ethylanilino)acetyl]imidazolidin-2-one 1-[2-(N-ethylanilino)acetyl]imid…

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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) 0.93 4.82 -10.28 1 5 0 53 247.298 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-methyl-1-(pyridine-4-carbonyl)piperidine-3-carboxamide (3S)-3-methyl-1-(pyridine-4-carb…

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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) -0.64 2.06 -11.06 2 5 0 76 247.298 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-phenyl-3-(1,2,4-triazol-4-yl)propan-2-ol (2R)-1-phenyl-3-(1,2,4-triazol-4…

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    And 1 More

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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 6.71 -15.45 1 4 0 51 203.245 4 ↓

    Analogs

    13135988
    13135988

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-A11211711-001-01-5 BRD-A11211711-001-01-5

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    And 15 More

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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) 0.84 0.92 -10.92 2 5 0 73 234.255 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-butyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide N-butyl-1H-pyrrolo[2,3-b]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) 1.96 4.51 -9.24 2 4 0 58 217.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3aS,6aR)-1-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrazol-3-yl]ethanone 1-[(3aS,6aR)-1-phenyl-4,6a-dihyd…

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    Activity (Go SEA)

    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) 2.37 7.27 -6.14 0 3 0 33 226.279 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-ethoxy-2-(2-oxoazepan-1-yl)acetamide N-ethoxy-2-(2-oxoazepan-1-yl)ace…

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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 4.33 -17.53 1 5 0 59 214.265 4 ↓
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