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 BYVVVQGFFAPVIE-UHFFFAOYSA-N
Smiles CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2ccc(OCC=C(Cl)Cl)cc2C
InChI
InChI=1S/C23H25Cl2IN2O3S/c1-14-12-15(31-11-10-19(24)25)8-9-18(14)27-21(29)16-6-5-7-17(26)20(16)22(30)28-23(2,3)13-32-4/h5-10,12H,11,13H2,1-4H3,(H,27,29)(H,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25Cl2IN2O3S
Molecular Weight 607.33
AlogP 5.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 92.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 10 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 3 days post compound treatment by leaf dipping method Plutella xylostella 19.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 10 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 2 days post compound treatment by leaf dipping method Plutella xylostella 10.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 100 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 3 days post compound treatment by leaf dipping method Plutella xylostella 95.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae reared on 100 ug/mL compound pre-treated cabbage leaf disks assessed as insect mortality measured after 2 days post compound treatment by leaf dipping method Plutella xylostella 90.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2288225
PubChem 76312979