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 GGKUANWCHJPTAG-UHFFFAOYSA-N
Smiles CCCCCSC1=NC(=C(C#N)C(=O)N1)c2ccc(Br)cc2
InChI
InChI=1S/C16H16BrN3OS/c1-2-3-4-9-22-16-19-14(13(10-18)15(21)20-16)11-5-7-12(17)8-6-11/h5-8H,2-4,9H2,1H3,(H,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16BrN3OS
Molecular Weight 378.29
AlogP 4.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 10964.78 nM Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 11000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2236455
PubChem 71589068