2-(4-((4'-CHLORO-4-(MORPHOLINE-4-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 MSIXHHQWTQNSCX-UHFFFAOYSA-N
Smiles OC(=O)c1ccc2c(c1)nc(c3ccc(OCc4cc(ccc4c5ccc(Cl)cc5)C(=O)N6CCOCC6)cc3F)n2C7CCCCC7
InChI
InChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H35ClFN3O5
Molecular Weight 668.15
AlogP 8.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 93.89
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
- 14-71449632.61 - - -

Cross References

Resources Reference
ChEMBL CHEMBL379435
PubChem 11845799
SureChEMBL SCHEMBL6700695
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