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 OBTYCAUDHWGILX-UHFFFAOYSA-N
Smiles Cc1c(O)c(Br)c2C(=O)c3ccccc3C(=O)c2c1O
InChI
InChI=1S/C15H9BrO4/c1-6-12(17)10-9(11(16)13(6)18)14(19)7-4-2-3-5-8(7)15(10)20/h2-5,17-18H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9BrO4
Molecular Weight 333.13
AlogP 3.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antioxidant activity measured after 3 min by ferric thiocyanate method None None
Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 19000.0 nM
Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 31000.0 nM
Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 20000.0 nM
Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 30000.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 28000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2297213
PubChem 76313193