2-(4-((4-CARBAMOYL-4'-CHLOROBIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-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 KKPFTLHGRWHJGM-UHFFFAOYSA-N
Smiles NC(=O)c1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C34H29ClFN3O4/c35-24-10-6-20(7-11-24)27-13-8-21(32(37)40)16-23(27)19-43-26-12-14-28(29(36)18-26)33-38-30-17-22(34(41)42)9-15-31(30)39(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H2,37,40)(H,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29ClFN3O4
Molecular Weight 598.06
AlogP 7.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 107.43
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
- 13-76913044.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296936
PubChem 21943195
SureChEMBL SCHEMBL14031755
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