2-{4-[4'-CHLORO-4-(4-HYDROXYPIPERIDINE-1-CARBONYL)BIPHENYL-2-YLMETHOXY]-2-FLUOROPHENYL}-1-CYCLOHEXYL-1H-BENZIMIDAZOLE-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 GVEQGAVYRVXEKL-UHFFFAOYSA-N
Smiles OC1CCN(CC1)C(=O)c2ccc(c(COc3ccc(c(F)c3)c4nc5cc(ccc5n4C6CCCCC6)C(=O)O)c2)c7ccc(Cl)cc7
InChI
InChI=1S/C39H37ClFN3O5/c40-28-10-6-24(7-11-28)32-13-8-25(38(46)43-18-16-30(45)17-19-43)20-27(32)23-49-31-12-14-33(34(41)22-31)37-42-35-21-26(39(47)48)9-15-36(35)44(37)29-4-2-1-3-5-29/h6-15,20-22,29-30,45H,1-5,16-19,23H2,(H,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H37ClFN3O5
Molecular Weight 682.18
AlogP 7.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 104.89
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 49.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 14-71449632.61 - - -

Cross References

Resources Reference
ChEMBL CHEMBL368589
SureChEMBL SCHEMBL6700684
CONTENTS