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 CQIWUKVNDXCSFQ-UHFFFAOYSA-N
Smiles O=C(NCc1ccccc1)c2onc(CSc3ccccc3)c2C(=O)NCc4ccccc4
InChI
InChI=1S/C26H23N3O3S/c30-25(27-16-19-10-4-1-5-11-19)23-22(18-33-21-14-8-3-9-15-21)29-32-24(23)26(31)28-17-20-12-6-2-7-13-20/h1-15H,16-18H2,(H,27,30)(H,28,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23N3O3S
Molecular Weight 457.54
AlogP 4.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 109.53
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against second-instar larval stage of Spodoptera exigua fed with artificial diet containing compound assessed as mortality at 50 ug/cm2 after 5 days by diet-based secondary assay Spodoptera exigua None
Insecticidal activity against larvae of Aedes aegypti assessed as mortality after 3 days by high-throughput screening assay Aedes aegypti None
Insecticidal activity against larvae of Spodoptera exigua fed with artificial diet containing compound assessed as mortality after 6 days by high-throughput screening assay Spodoptera exigua 67.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1887335
PubChem 23641195