Molecule Category Free-form
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 SAVVFJSYAYQNHG-UHFFFAOYSA-N
Smiles CC(C)(C)N1N=CC(=C(Cl)C1=O)OCc2oc(nn2)c3cc(F)c(F)c(F)c3F
InChI
InChI=1S/C17H13ClF4N4O3/c1-17(2,3)26-16(27)11(18)9(5-23-26)28-6-10-24-25-15(29-10)7-4-8(19)13(21)14(22)12(7)20/h4-5H,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13ClF4N4O3
Molecular Weight 432.76
AlogP 2.79
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 80.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mythimna separata
240436.28 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2252401
PubChem 11270434