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 NFCZICSWKLYLAM-UHFFFAOYSA-N
Smiles Clc1cccc(CSc2nnc(c3ccncc3)n2c4ccccc4)c1
InChI
InChI=1S/C20H15ClN4S/c21-17-6-4-5-15(13-17)14-26-20-24-23-19(16-9-11-22-12-10-16)25(20)18-7-2-1-3-8-18/h1-13H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15ClN4S
Molecular Weight 378.88
AlogP 5.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 68.9
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9820-11170 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297999
PubChem 4354241
ZINC ZINC04688284