S-[6-(DIETHOXY-THIOPHOSPHORYLSULFANYLMETHYL)-PYRIDIN-2-YLMETHYL]-O,O'-DIETHYL PHOSPHOROTHIOATE

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Molecule Category Free-form
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 REXCURJTWGGHNJ-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCc1cccc(CSP(=O)(OCC)OCC)n1
InChI
InChI=1S/C15H27NO6P2S2/c1-5-19-23(17,20-6-2)25-12-14-10-9-11-15(16-14)13-26-24(18,21-7-3)22-8-4/h9-11H,5-8,12-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H27NO6P2S2
Molecular Weight 443.46
AlogP 2.8
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 154.17
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 22860-91650 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 91650 - - -
Equus caballus
- 22860 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2270701
CONTENTS