2-(4-((4-CARBOXY-4'-CHLOROBIPHENYL-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 PSSGURHHKDYGHJ-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C34H29ClN2O5/c35-26-12-6-21(7-13-26)29-16-10-23(33(38)39)18-25(29)20-42-28-14-8-22(9-15-28)32-36-30-19-24(34(40)41)11-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29ClN2O5
Molecular Weight 581.06
AlogP 8.34
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 101.65
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
- 24-41686938.35 - - -

Cross References

Resources Reference
ChEMBL CHEMBL376462
PubChem 11844939
SureChEMBL SCHEMBL5508885
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