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 UOPSRCPWRDESBN-CCEZHUSRSA-N
Smiles O=C(OCC#CCSc1c(SCC#C)cnc2ccccc12)\C=C\c3ccccc3
InChI
InChI=1S/C25H19NO2S2/c1-2-17-29-23-19-26-22-13-7-6-12-21(22)25(23)30-18-9-8-16-28-24(27)15-14-20-10-4-3-5-11-20/h1,3-7,10-15,19H,16-18H2/b15-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H19NO2S2
Molecular Weight 429.55
AlogP 6.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 89.79
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr Mus musculus 14.7 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 50.9 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2261859
PubChem 76330251