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 IBVQNRSDGMYWNV-RLXJOQACSA-N
Smiles [3H]C([3H])([3H])C(C)(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C
InChI
InChI=1S/C11H12F3N3OS/c1-10(2,19(3,18)17-7-15)8-4-5-9(16-6-8)11(12,13)14/h4-6H,1-3H3/i1T3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9F3N3OST3
Molecular Weight 297.27
AlogP 2.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 74.48
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Binding affinity to nAChR in neonicotinoid-resistant Myzus persicae FRC-P (green peach aphid) membrane at 0.05 to 16 nM after 70 min Myzus persicae None
Ratio of Ki for [3H]IMD displacement to [3H]-methyl-SFX displacement from nAChR in Myzus persicae 4106A (green peach aphid) membrane Myzus persicae 100.0
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 32.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 0.2 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288413
PubChem 76313006