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 CUUPVTKLZCHMNR-UHFFFAOYSA-N
Smiles CCN(CC)P(=O)(Oc1occc1Cc2ccccc2)N(CC)CC
InChI
InChI=1S/C19H29N2O3P/c1-5-20(6-2)25(22,21(7-3)8-4)24-19-18(14-15-23-19)16-17-12-10-9-11-13-17/h9-15H,5-8,16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H29N2O3P
Molecular Weight 364.42
AlogP 3.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 55.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Plutella xylostella 45.0 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Plutella xylostella 30.0 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Plutella xylostella 25.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Diaphania hyalinata 5.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Diaphania hyalinata 5.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Diaphania hyalinata 5.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Ascia monuste 25.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Ascia monuste 27.5 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Ascia monuste 22.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2270534
PubChem 76326874