DEMETON S


UNII	3UQ7N6O63K
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	GRPRVIYRYGLIJU-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)SCCSCC
InChI	InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H19O3PS2
Molecular Weight	258.34
AlogP	2.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	95.94
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Resistance index, ratio of bimolecular rate constant Ki for AChE in rganophosphate-resistant clone of Schizaphis graminum OR2 to bimolecular rate constant Ki for AChE in organophosphate-susceptible clone of Schizaphis graminum OSS	Schizaphis graminum	1.3
Resistance index, ratio of bimolecular rate constant Ki for AChE in rganophosphate-resistant clone of Schizaphis graminum OR1 to bimolecular rate constant Ki for AChE in organophosphate-susceptible clone of Schizaphis graminum OSS	Schizaphis graminum	1.3
Inhibition of AChE in organophosphate-resistant clone of Schizaphis graminum OR2 adult or last-instar nymphs homogenates assessed as bimolecular rate constant pre-incubated with compound for 2 min at 25 degC before addition of ATC and DTNB solution	Schizaphis graminum	2.68 /M/min
Inhibition of AChE in organophosphate-resistant clone of Schizaphis graminum OR1 adult or last-instar nymphs homogenates assessed as bimolecular rate constant pre-incubated with compound for 2 min at 25 degC before addition of ATC and DTNB solution	Schizaphis graminum	2.62 /M/min
Inhibition of AChE in organophosphate-susceptible clone of Schizaphis graminum OSS adult or last-instar nymphs homogenates assessed as bimolecular rate constant pre-incubated with compound for 2 min at 25 degC before addition of ATC and DTNB solution	Schizaphis graminum	3.45 /M/min

Cross References

Resources	Reference
ChEMBL	CHEMBL1900921
FDA SRS	3UQ7N6O63K
PubChem	24723
SureChEMBL	SCHEMBL117918
ZINC	ZINC02015522

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).