UCSF

ZINC40847534

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 34 Yes

Popular Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(o-tolyl)quinolin-2-one 6-[(R)-amino-(4-chlorophenyl)-(3…

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Download: MOL2 SDF SMILES Flexibase

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) 4.84 14.11 -45.24 3 5 1 67 469.996 4 ↓
Mid Mid (pH 6-8) 4.84 13.66 -13.65 2 5 0 66 468.988 4 ↓
Lo Low (pH 4.5-6) 4.84 14.29 -128.76 4 5 2 69 471.004 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1350 0.24 ADME/T ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 23 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 23 0.31 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1350 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )