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 YLQFVPNHUKREEW-UHFFFAOYSA-N
Smiles CC(c1ccc(nc1)C(F)(F)F)S(=O)(=NC(=O)N)C
InChI
InChI=1S/C10H12F3N3O2S/c1-6(19(2,18)16-9(14)17)7-3-4-8(15-5-7)10(11,12)13/h3-6H,1-2H3,(H2,14,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12F3N3O2S
Molecular Weight 295.28
AlogP 2.08
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 93.79
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae 4106A (green peach aphid) fed on compound treated chinese cabbage discs after 72 hr Myzus persicae 100.0 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 9428.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 3600.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288410
PubChem 57853481
SureChEMBL SCHEMBL1480511