3-METHYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE


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	WKNRXGWDXDYGFR-UHFFFAOYSA-N
Smiles	CCCC12COP(=S)(OC1)OC2C
InChI	InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H15O3PS
Molecular Weight	222.24
AlogP	1.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	69.59
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Blattella germanica (German cockroach) assessed as excitation at 10ug/cockroach applied topically after 24 hr	Blattella germanica	1000.0 nM
Insecticidal activity against Blattella germanica (German cockroach) assessed as mortality at 10ug/cockroach after 24 hr	Blattella germanica	None
Displacement of [35S]TBPS from GABA-gated chloride channel in Musca domestica (house fly) head membrane at 10 uM after 50 min by liquid scintillation counting	Musca domestica	92.0 %
Displacement of [35S]TBPS from GABA-gated chloride channel in Musca domestica (house fly) head membrane at 1 uM after 50 min by liquid scintillation counting	Musca domestica	43.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287386
PubChem	180076

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).