UCSF

ZINC40380336

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 33 Yes

Popular Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenyl-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) 4.44 13.52 -46.69 3 5 1 67 455.969 4 ↓
Mid Mid (pH 6-8) 4.44 13.19 -13.19 2 5 0 66 454.961 4 ↓
Lo Low (pH 4.5-6) 4.44 13.7 -136.7 4 5 2 69 456.977 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 12 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 12 0.34 Functional ≤ 10μM

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