2-(4-((4'-CHLORO-4-(2-OXOPYRROLIDIN-1-YL)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
UNII BJA28665XS
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 NIBYCXOKANETJM-UHFFFAOYSA-N
Smiles OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)N6CCCC6=O)cc3F)n2C7CCCCC7
InChI
InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H33ClFN3O4
Molecular Weight 638.13
AlogP 8.5
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 46.0

Pharmacology

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

Cross References

Resources Reference
CAS NUMBER 480462-62-2
ChEMBL CHEMBL210297
FDA SRS BJA28665XS
PubChem 11686018
SureChEMBL SCHEMBL5508831
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