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 QLQRDOXEVOYNNK-NSROOHRNSA-N
Smiles [O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4cccs4)[C@@]([C@H]1c5cccs5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]
InChI
InChI=1S/C30H26Cl2N8O4S2/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26Cl2N8O4S2
Molecular Weight 697.61
AlogP 5.49
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 195.97
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 46.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against second-instar larvae Mythimna separata (Oriental armyworm) in compound treated corn leaves assessed as mortality measured after 48 hr Mythimna separata None
Insecticidal activity against second-instar larvae Mythimna separata (Oriental armyworm) in compound treated corn leaves assessed as mortality at 500 mg/L measured after 48 hr Mythimna separata 0.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) in compound treated horsebean plant leaves assessed as mortality measured after 24 hr by leaf-dip method Aphis craccivora None
Insecticidal activity against Aphis craccivora (cowpea aphid) in compound treated horsebean plant leaves assessed as mortality at 500 mg/L measured after 24 hr by leaf-dip method Aphis craccivora 85.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2227739
PubChem 45278115