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

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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 CDLAJHCAPWVRPT-UHFFFAOYSA-N
Smiles CNC(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C35H32ClN3O4/c1-37-34(40)24-11-17-30(22-7-13-27(36)14-8-22)26(19-24)21-43-29-15-9-23(10-16-29)33-38-31-20-25(35(41)42)12-18-32(31)39(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,37,40)(H,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32ClN3O4
Molecular Weight 594.1
AlogP 7.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.45
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 18-55590425.73 - - -

Cross References

Resources Reference
ChEMBL CHEMBL211639
PubChem 10122014
SureChEMBL SCHEMBL6706912
CONTENTS