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 DEAHLXZSHYGJAZ-UHFFFAOYSA-N
Smiles CSc1cnc2ccccc2c1SCC#CCOC(=O)c3ccc(cc3)C(=O)O
InChI
InChI=1S/C22H17NO4S2/c1-28-19-14-23-18-7-3-2-6-17(18)20(19)29-13-5-4-12-27-22(26)16-10-8-15(9-11-16)21(24)25/h2-3,6-11,14H,12-13H2,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17NO4S2
Molecular Weight 423.5
AlogP 4.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 127.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr Mus musculus 18.1 ug ml-1
Antiproliferative activity against Mus musculus (mouse) P388 cells after 72 hr Mus musculus 35.0 ug ml-1
Antiproliferative activity against Homo sapiens (human) T47D cells after 72 hr Homo sapiens 36.1 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 14.5 ug ml-1
Antiproliferative activity against Homo sapiens (human) SW707 cells after 72 hr Homo sapiens 28.1 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2261852
PubChem 76315710