2-(4-((4'-CHLORO-4-(PIPERIDINE-1-CARBONYL)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 QHMSRISIRCNPDC-UHFFFAOYSA-N
Smiles OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C(=O)N6CCCCC6)cc3F)n2C7CCCCC7
InChI
InChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H37ClFN3O4
Molecular Weight 666.18
AlogP 9.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 84.66
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 48.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL411712
PubChem 11845798
SureChEMBL SCHEMBL6699127
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