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 PVSBMQRJLBMYPY-UHFFFAOYSA-N
Smiles Nc1c(sc(Nc2ccccc2)c1C(=O)Nc3nc(cs3)C4=Cc5ccccc5OC4=O)C(=O)C6=Cc7ccccc7OC6=O
InChI
InChI=1S/C33H20N4O6S2/c34-26-25(29(39)37-33-36-22(16-44-33)20-14-17-8-4-6-12-23(17)42-31(20)40)30(35-19-10-2-1-3-11-19)45-28(26)27(38)21-15-18-9-5-7-13-24(18)43-32(21)41/h1-16,35H,34H2,(H,36,37,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H20N4O6S2
Molecular Weight 632.67
AlogP 5.9
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 206.19
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 45.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as inhibition of ABTS free radical None 35.44 %
Cytotoxicity against Mus musculus (mouse) EAC cells assessed as dead cell at ED25 ug/cm'3 after 2 hr by trypan blue assay Mus musculus 1.7 %
Cytotoxicity against Mus musculus (mouse) EAC cells assessed as dead cell at ED50 ug/cm'3 after 2 hr by trypan blue assay Mus musculus 3.0 %
Cytotoxicity against Mus musculus (mouse) EAC cells assessed as dead cell at ED100 ug/cm'3 after 2 hr by trypan blue assay Mus musculus 7.1 %

Cross References

Resources Reference
ChEMBL CHEMBL2260559