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 ARBYPORJBCSKJE-JLHYYAGUSA-N
Smiles O=CCN1N=C(CC1\C=C\c2ccccc2)c3ccc4ccccc4c3
InChI
InChI=1S/C23H20N2O/c26-15-14-25-22(13-10-18-6-2-1-3-7-18)17-23(24-25)21-12-11-19-8-4-5-9-20(19)16-21/h1-13,15-16,22H,14,17H2/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20N2O
Molecular Weight 340.42
AlogP 3.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 32.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay Homo sapiens 20130.0 nM
Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay Homo sapiens 17210.0 nM
Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay Homo sapiens 18090.0 nM
Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay Homo sapiens 19070.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2237655
PubChem 76322697