2-[4-(4'-CHLORO-4-DIMETHYLSULFAMOYLBIPHENYL-2-YLMETHOXY)PHENYL]-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 UOCAIYFOHCIBRJ-UHFFFAOYSA-N
Smiles CN(C)S(=O)(=O)c1ccc(c(COc2ccc(cc2)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O)c1)c6ccc(Cl)cc6
InChI
InChI=1S/C35H34ClN3O5S/c1-38(2)45(42,43)30-17-18-31(23-8-13-27(36)14-9-23)26(20-30)22-44-29-15-10-24(11-16-29)34-37-32-21-25(35(40)41)12-19-33(32)39(34)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3,(H,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H34ClN3O5S
Molecular Weight 644.18
AlogP 7.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 110.11
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 1
- 23-43451022.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL378469
PubChem 11844936
SureChEMBL SCHEMBL14383450
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