2-(4-((4'-CHLORO-4-(DIMETHYLAMINO)BIPHENYL-2-YL)METHOXY)PHENYL)-1-CYCLOHEXYL-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XUMVNVAISTUOEN-UHFFFAOYSA-N
Smiles CN(C)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C35H34ClN3O3/c1-38(2)29-15-18-31(23-8-13-27(36)14-9-23)26(20-29)22-42-30-16-10-24(11-17-30)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3,(H,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H34ClN3O3
Molecular Weight 580.12
AlogP 8.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 67.59
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 63-15885467.49 - - -

Cross References

Resources Reference
ChEMBL CHEMBL211213
PubChem 11844938
SureChEMBL SCHEMBL6698082
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