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 NPXGFQLFZNMQJW-HOCLYGCPSA-N
Smiles CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C)C(=O)O
InChI
InChI=1S/C18H25N3O5/c1-11(2)16(18(25)26)21-15(23)10-19-17(24)14(20-12(3)22)9-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t14-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25N3O5
Molecular Weight 363.41
AlogP 0.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 124.6
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Potentiation of 1000 ppm Bacillus thuringiensis-induced pathogenicity against Plutella xylostella (diamondback moth) fourth-instar larvae at 10000 ppm measured 48 hr post compound treatment Plutella xylostella None
Insecticidal activity against Plutella xylostella (diamondback moth) fourth-instar larvae fed on cabbage leaves soaked in compound solutions measured 48 hr post compound treatment by leaf-dipping method Plutella xylostella 8347.6 ppm
Inhibition of immune responses in Spodoptera exigua fifth-instar larvae assessed as inhibition of hemocytic nodulation in response to Escherichia coli challenge by stereomicroscopy Spodoptera exigua 423380.0 nM
Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate Spodoptera exigua None Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate Spodoptera exigua 518270.0 nM
Inhibition of PLA2 in hemocytes of Spodoptera exigua fifth-instar larvae using pyrene-labeled phospholipid substrate by spectrofluorometry Spodoptera exigua None Inhibition of PLA2 in hemocytes of Spodoptera exigua fifth-instar larvae using pyrene-labeled phospholipid substrate by spectrofluorometry Spodoptera exigua 428000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2252866
PubChem 76319171