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 STUSTWKEFDQFFZ-KPKJPENVSA-N
Smiles CN(C)\C=N\c1ccc(Cl)cc1C
InChI
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13ClN2
Molecular Weight 196.68
AlogP 2.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 15.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min Chilo suppressalis None

Cross References

Resources Reference
ChEMBL CHEMBL2288609