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 IPHDAWIGSBVWSD-UHFFFAOYSA-N
Smiles CC(C)Oc1cc(C(=O)N(Cc2ccc(Oc3ccc(cc3)C#N)cc2)C(=O)C)n(C)n1
InChI
InChI=1S/C24H24N4O4/c1-16(2)31-23-13-22(27(4)26-23)24(30)28(17(3)29)15-19-7-11-21(12-8-19)32-20-9-5-18(14-25)6-10-20/h5-13,16H,15H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N4O4
Molecular Weight 432.47
AlogP 4.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 97.45
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Insecticidal activity Spodoptera litura third-instar larvae fed on compound pre-treated cabbage leaf disks assessed as insect mortality at 50 ppm measured 5 days after compound treatment Spodoptera litura 80.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2268641
PubChem 76323163