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 SOFGUPNONBMZLH-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(C)nn(C)c1C(=O)NCc2ccc(cc2)C(C)(C)C
InChI
InChI=1S/C19H26N4O2/c1-12-16(21-13(2)24)17(23(6)22-12)18(25)20-11-14-7-9-15(10-8-14)19(3,4)5/h7-10H,11H2,1-6H3,(H,20,25)(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N4O2
Molecular Weight 342.44
AlogP 2.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 76.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean leaf assessed as mortality at 3.1 ppm at 25 degC measured after 5 days Tetranychus urticae 0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean leaf assessed as mortality at 12.5 ppm at 25 degC measured after 5 days Tetranychus urticae 0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean leaf assessed as mortality at 50 ppm at 25 degC measured after 5 days Tetranychus urticae 0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean leaf assessed as mortality at 200 ppm at 25 degC measured after 5 days Tetranychus urticae 0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean leaf assessed as mortality at 500 ppm at 25 degC measured after 5 days Tetranychus urticae 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2286051
PubChem 14460811
SureChEMBL SCHEMBL4288438