UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 Binding ≤ 10μM

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) 1.59 -0.69 -40.58 3 6 1 71 301.37 1 ↓

Analogs

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Popular Name: GPA-878 GPA-878

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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) 1.19 0.47 -12.45 1 4 0 47 204.229 2 ↓

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-1,3-dimethyl-2-oxo-benzoimidazole-5-carboxamide N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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 -0.45 -20.49 1 7 0 74 339.351 2 ↓

Analogs

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Popular Name: 5-bromo-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-3-carboxamide 5-bromo-N-(6-bromo-2-oxo-1,3-dih…

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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) 2.40 2.92 -10.01 3 6 0 91 412.041 2 ↓

Analogs

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Popular Name: 1-[3-[(6,7-dimethyl-2-oxo-chromen-4-yl)methylsulfanyl]propyl]-3H-benzoimidazol-2-one 1-[3-[(6,7-dimethyl-2-oxo-chrome…

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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) 4.34 12.81 -17.59 1 5 0 68 394.496 6 ↓

Analogs

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Popular Name: 1-[3-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-3H-benzoimidazol-2-one 1-[3-[[5-[(2-oxopyrrolidin-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) 0.79 -4.63 -21.08 1 8 0 97 373.438 7 ↓

Analogs

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Popular Name: N-(1,3-dimethyl-2-oxo-benzoimidazol-5-yl)-2-(4-fluorophenoxy)-acetamide N-(1,3-dimethyl-2-oxo-benzoimida…

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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) 2.21 7.98 -21.02 1 6 0 65 329.331 4 ↓

Analogs

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Popular Name: 2-(3-cyclohexen-1-yl-2-oxo-benzimidazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide 2-(3-cyclohexen-1-yl-2-oxo-benzi…

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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) 2.57 11.75 -23.44 1 9 0 100 415.457 5 ↓

Analogs

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Popular Name: 5-[(3-methyl-2-thienyl)methylamino]-1,3-dihydrobenzoimidazol-2-one 5-[(3-methyl-2-thienyl)methylami…

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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) 2.58 -4.62 -8.9 3 4 0 60 259.334 3 ↓

Analogs

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Popular Name: N-[1,3-dimethyl-2-oxo-6-(1-piperidyl)benzoimidazol-5-yl]-4-fluoro-3-methyl-benzenesulfonamide N-[1,3-dimethyl-2-oxo-6-(1-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) 3.43 -3.8 -12.21 1 7 0 76 432.521 4 ↓

Analogs

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Popular Name: N-(1,3-dimethyl-6-morpholino-2-oxo-benzoimidazol-5-yl)-2,5-dimethoxy-benzenesulfonamide N-(1,3-dimethyl-6-morpholino-2-o…

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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 -5.91 -17.76 1 10 0 104 462.528 6 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-6-methyl-2-oxo-1,3-dihydrobenzoimidazole-5-sulfonamide N-(4-methoxyphenyl)-6-methyl-2-o…

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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) 2.25 0.91 -14.78 3 7 0 104 333.369 4 ↓
Hi High (pH 8-9.5) 2.22 1.73 -45.36 2 7 1 103 332.361 4 ↓
Hi High (pH 8-9.5) 2.25 1.33 -43.36 2 7 -1 106 332.361 4 ↓

Analogs

11635270
11635270
11635297
11635297
11635304
11635304
11635309
11635309
11635326
11635326

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Popular Name: 6-methyl-2-oxo-N-(p-tolyl)-1,3-dihydrobenzoimidazole-5-sulfonamide 6-methyl-2-oxo-N-(p-tolyl)-1,3-d…

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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) 2.64 2.3 -13.4 3 6 0 95 317.37 3 ↓
Hi High (pH 8-9.5) 2.61 3.1 -45.94 2 6 1 94 316.362 3 ↓
Hi High (pH 8-9.5) 2.64 2.72 -43.89 2 6 -1 97 316.362 3 ↓

Analogs

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Popular Name: N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-ethyl-2-oxo-benzoimidazol-1-yl)-acetamide N-[2-[(4-chlorophenyl)methyl]pyr…

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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) 3.23 0.99 -21.3 1 7 0 73 409.877 6 ↓

Analogs

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Popular Name: 2-(3-ethyl-2-oxo-benzoimidazol-1-yl)-N-(2-morpholinocarbonylbenzofuran-3-yl)-acetamide 2-(3-ethyl-2-oxo-benzoimidazol-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) 2.17 -0.9 -19.51 1 9 0 98 448.479 5 ↓

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) 2.24 0.78 -20.93 1 7 0 82 359.407 6 ↓

Analogs

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Popular Name: 2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]pyridine-3-carbonitrile 2-[3-(2-oxo-3H-benzimidazol-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) 2.44 8.03 -16.73 1 5 0 74 310.382 5 ↓

Analogs

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Popular Name: 2-(3-ethyl-2-oxo-benzimidazol-1-yl)-N-(2-methyl-2-phenyl-propyl)acetamide 2-(3-ethyl-2-oxo-benzimidazol-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) 3.47 10.83 -20.41 1 5 0 56 351.45 6 ↓

Analogs

12976115
12976115
12976117
12976117

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Popular Name: 1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-propyl-benzimidazol-2-one 1-[(2S)-2-hydroxy-2-phenyl-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) 2.90 8.49 -13.73 1 4 0 47 296.37 5 ↓

Analogs

12976115
12976115
12976117
12976117

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Popular Name: 1-[(2R)-2-hydroxy-2-phenyl-ethyl]-3-propyl-benzimidazol-2-one 1-[(2R)-2-hydroxy-2-phenyl-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) 2.90 8.56 -13.8 1 4 0 47 296.37 5 ↓

Analogs

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Popular Name: N-(2-isopropyl-1,3-benzoxazol-5-yl)-3-(3-methyl-2-oxo-benzimidazol-1-yl)propanamide N-(2-isopropyl-1,3-benzoxazol-5-…

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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) 3.33 7.37 -22.69 1 7 0 82 378.432 5 ↓

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) 3.54 13.21 -48.6 2 7 1 81 485.555 10 ↓
Lo Low (pH 4.5-6) 3.54 13.62 -98.84 3 7 2 83 486.563 10 ↓

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) 5.18 15.04 -46.7 2 6 1 69 484.567 10 ↓

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) 5.18 15.12 -47.92 2 6 1 69 484.567 10 ↓

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) 4.31 13.42 -45.21 2 8 1 81 515.581 11 ↓
Hi High (pH 8-9.5) 4.31 11.22 -12.11 1 8 0 80 514.573 11 ↓

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) 4.68 14.26 -47.82 2 6 1 69 470.54 9 ↓

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) 4.82 13.59 -46.55 2 8 1 87 492.596 10 ↓

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) 4.79 15.03 -45.7 2 6 1 69 484.567 10 ↓

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) 3.07 11.58 -44.51 4 9 1 115 528.58 11 ↓
Hi High (pH 8-9.5) 3.07 9.35 -16.37 3 9 0 114 527.572 11 ↓

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) 4.89 15.67 -49.93 2 9 1 114 493.584 11 ↓

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-yl)-2-oxo-3-[5-(4-phenyl-1-piperidyl)pentyl]-1H-imidazole-5-carboxylic 4-(1,3-benzodioxol-5-yl)-2-oxo-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) 4.56 12.08 -76.54 2 8 0 101 477.561 9 ↓

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) 3.42 9.15 -9.75 1 5 0 64 403.223 8 ↓

Analogs

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Popular Name: N-benzyl-2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide N-benzyl-2,2,2-trifluoro-N-[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) 2.76 6.74 -17.35 2 6 0 78 379.338 7 ↓

Analogs

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Popular Name: N-benzyl-2,2,2-trifluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]acetamide N-benzyl-2,2,2-trifluoro-N-[3-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 6.73 -15.28 2 6 0 78 393.365 8 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-N-(1-naphthylmethyl)-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide 2,2,2-trifluoro-N-(1-naphthylmet…

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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) 3.92 8.25 -15.69 2 6 0 78 429.398 7 ↓

Analogs

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Popular Name: N-[(4-tert-butylphenyl)methyl]-2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]a N-[(4-tert-butylphenyl)methyl]-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) 4.46 9.06 -17.12 2 6 0 78 435.446 8 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]-N-(2-thienylmethyl)acetamide 2,2,2-trifluoro-N-[2-[(2-oxo-1,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 5.82 -16.87 2 6 0 78 385.367 7 ↓

Analogs

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Popular Name: 5-phenoxy-1,3-dihydroimidazo[4,5-b]pyridin-2-one 5-phenoxy-1,3-dihydroimidazo[4,5…

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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) 2.27 2.63 -10.25 2 5 0 71 227.223 2 ↓

Analogs

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Popular Name: 5-phenylsulfanyl-1,3-dihydroimidazo[4,5-b]pyridin-2-one 5-phenylsulfanyl-1,3-dihydroimid…

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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) 2.65 4.81 -9.69 2 4 0 62 243.291 2 ↓

Analogs

49116309
49116309
1429457
1429457

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Popular Name: 9-methyl-2-phenyl-7H-purin-8-one 9-methyl-2-phenyl-7H-purin-8-one

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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 5.65 -9.19 1 5 0 64 226.239 1 ↓

Analogs

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Popular Name: 2-(6-chloro-9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-ethyl-N-phenyl-acetamide 2-(6-chloro-9-methyl-8-oxo-2-phe…

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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) 3.94 12.98 -14.56 0 7 0 73 421.888 5 ↓

Analogs

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Popular Name: N-ethyl-2-(6-methoxy-9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-phenyl-acetamide N-ethyl-2-(6-methoxy-9-methyl-8-…

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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) 3.32 11.36 -16.72 0 8 0 82 417.469 6 ↓

Analogs

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Popular Name: 2-[6-(dimethylamino)-9-methyl-8-oxo-2-phenyl-purin-7-yl]-N-ethyl-N-phenyl-acetamide 2-[6-(dimethylamino)-9-methyl-8-…

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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) 3.37 13.86 -16.46 0 8 0 76 430.512 6 ↓

Analogs

40403649
40403649
40405819
40405819
40918767
40918767
602486
602486

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Popular Name: N-benzyl-N-methyl-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)acetamide N-benzyl-N-methyl-2-(9-methyl-8-…

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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) 2.47 12.41 -19.44 0 7 0 73 387.443 5 ↓

Analogs

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Popular Name: N-(2-hydroxyethyl)-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-phenyl-acetamide N-(2-hydroxyethyl)-2-(9-methyl-8…

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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) 2.13 9.43 -20.59 1 8 0 93 403.442 6 ↓

Analogs

40403649
40403649
40405819
40405819
602486
602486

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)acetamide N-[(4-fluorophenyl)methyl]-N-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 12.48 -20.18 0 7 0 73 405.433 5 ↓

Analogs

22006822
22006822

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Popular Name: 2-(8-oxo-2-phenyl-7H-purin-9-yl)-N,N-dipropyl-acetamide 2-(8-oxo-2-phenyl-7H-purin-9-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) 2.76 9.78 -15.85 1 7 0 84 353.426 7 ↓

Analogs

40403649
40403649
40405819
40405819
602486
602486

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Popular Name: N-ethyl-N-(4-hydroxyphenyl)-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)acetamide N-ethyl-N-(4-hydroxyphenyl)-2-(9…

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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) 2.66 9.89 -19.64 1 8 0 93 403.442 5 ↓

Analogs

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Popular Name: 6-chloro-9-methyl-2-phenyl-7H-purin-8-one 6-chloro-9-methyl-2-phenyl-7H-pu…

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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) 2.45 6.05 -6.54 1 5 0 64 260.684 1 ↓

Analogs

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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) 1.96 9.92 -14.33 0 7 0 79 312.329 5 ↓

Parameters Provided:

ring.id = 295
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 = 295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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