2-[4-(4'-CHLORO-4-METHYLCARBAMOYLBIPHENYL-2-YLMETHOXY)-2-FLUOROPHENYL]-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-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 JLJLVMCBFYHKKP-UHFFFAOYSA-N
Smiles CNC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C35H31ClFN3O4/c1-38-34(41)22-9-14-28(21-7-11-25(36)12-8-21)24(17-22)20-44-27-13-15-29(30(37)19-27)33-39-31-18-23(35(42)43)10-16-32(31)40(33)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,41)(H,42,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H31ClFN3O4
Molecular Weight 612.09
AlogP 8.13
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 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 12-83368118.46 - - -

Cross References

Resources Reference
ChEMBL CHEMBL378053
PubChem 11845436
SureChEMBL SCHEMBL14383439
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