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 VXZCGCGMEXUOQK-ODLFYWEKSA-N
Smiles COc1ccc(\C=N/C2=CC(=O)C(=O)c3ccccc23)cc1
InChI
InChI=1S/C18H13NO3/c1-22-13-8-6-12(7-9-13)11-19-16-10-17(20)18(21)15-5-3-2-4-14(15)16/h2-11H,1H3/b19-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13NO3
Molecular Weight 291.3
AlogP 3.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 55.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) MG63 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 12710.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 11160.0 nM
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as reduction of cell survival after 48 hr by MTT assay Homo sapiens 9030.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2282730