2-(4-((4'-CHLORO-4-(3,3-DIMETHYLUREIDO)BIPHENYL-2-YL)METHOXY)-2-FLUOROPHENYL)-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 GGCIRHBWBZUBDJ-UHFFFAOYSA-N
Smiles CN(C)C(=O)Nc1ccc(c(COc2ccc(c(F)c2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C36H34ClFN4O4/c1-41(2)36(45)39-26-13-15-29(22-8-11-25(37)12-9-22)24(18-26)21-46-28-14-16-30(31(38)20-28)34-40-32-19-23(35(43)44)10-17-33(32)42(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,39,45)(H,43,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H34ClFN4O4
Molecular Weight 641.13
AlogP 8.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 96.69
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
- 22-45498806.02 - - -

Cross References

Resources Reference
ChEMBL CHEMBL208585
PubChem 11845987
SureChEMBL SCHEMBL14383796
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