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 UHXLOLLSWGORAM-UHFFFAOYSA-N
Smiles CONS(=O)(=NC)CC(C)NC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N
InChI
InChI=1S/C23H24BrClN8O4S/c1-13-8-15(11-26)9-16(22(34)29-14(2)12-38(36,27-3)32-37-4)20(13)30-23(35)18-10-19(24)31-33(18)21-17(25)6-5-7-28-21/h5-10,14H,12H2,1-4H3,(H,29,34)(H,30,35)(H,27,32,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24BrClN8O4S
Molecular Weight 623.91
AlogP 3.49
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 171.77
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality by greenhouse assay Myzus persicae 200.0 ppm
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality by greenhouse assay Plutella xylostella 3.1 ppm
Insecticidal activity against Spodoptera littoralis assessed as mortality by greenhouse assay Spodoptera littoralis 50.0 ppm
Lipophilicity, log P of the compound None 1.8
Aqueous solubility of the compound at pH 7 None 17.0 ppm
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Myzus persicae (green peach aphid) ryanodine receptor Myzus persicae None
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Spodoptera littoralis ryanodine receptor Spodoptera littoralis 57.0 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2288188
PubChem 76320206