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 AJWRRAVKCPJGNF-UHFFFAOYSA-N
Smiles ClCC#CCSc1c(SCC#C)cnc2ccccc12
InChI
InChI=1S/C16H12ClNS2/c1-2-10-19-15-12-18-14-8-4-3-7-13(14)16(15)20-11-6-5-9-17/h1,3-4,7-8,12H,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12ClNS2
Molecular Weight 317.86
AlogP 5.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 63.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr Mus musculus 52.8 ug ml-1
Antiproliferative activity against Mus musculus (mouse) P388 cells after 72 hr Mus musculus 3.0 ug ml-1
Antiproliferative activity against Homo sapiens (human) T47D cells after 72 hr Homo sapiens 5.8 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 2.9 ug ml-1
Antiproliferative activity against Homo sapiens (human) SW707 cells after 72 hr Homo sapiens 12.9 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2261846
PubChem 76319394