RAC-O-METHYL-O-ETHYL-O-(ALPHA-CYANOBENZYLIDENEAMINO)PHOSPHOROTHIOATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UGJQFZPUBQFMHR-ACCUITESSA-N
Smiles	CCOP(=S)(OC)O\N=C(/C#N)\c1ccccc1
InChI	InChI=1S/C11H13N2O3PS/c1-3-15-17(18,14-2)16-13-11(9-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H13N2O3PS
Molecular Weight	284.27
AlogP	2.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	105.74
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Apolygus lucorum after 24 hr by larvae-dipping method	Apolygus lucorum	0.00568 ug.mL-1
Insecticidal activity against Ostrinia furnacalis (Asian corn borer) after 24 hr by larvae-dipping method	Ostrinia furnacalis	0.0698 ug.mL-1
Insecticidal activity against Pieris rapae after 24 hr by larvae-dipping method	Pieris rapae	0.00734 ug.mL-1
Toxicity in Rattus norvegicus Sprague-Dawley (rat) assessed as mortality measured after 24 hr administered orally through force feeding method	Rattus norvegicus	1260.0 mg.kg-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2272007
PubChem	20789977

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).