2-(4-((4'-CHLORO-4-(2-HYDROXYETHYLCARBAMOYL)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-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 XRQTUPXDVGGSJV-UHFFFAOYSA-N
Smiles OCCNC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C36H33ClFN3O5/c37-26-10-6-22(7-11-26)29-13-8-23(35(43)39-16-17-42)18-25(29)21-46-28-12-14-30(31(38)20-28)34-40-32-19-24(36(44)45)9-15-33(32)41(34)27-4-2-1-3-5-27/h6-15,18-20,27,42H,1-5,16-17,21H2,(H,39,43)(H,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H33ClFN3O5
Molecular Weight 642.12
AlogP 7.59
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 113.68
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 21-47643098.68 - - -

Cross References

Resources Reference
ChEMBL CHEMBL213807
PubChem 11845618
SureChEMBL SCHEMBL6703402
CONTENTS