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

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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 RMYLUVWFLAZSNS-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)SCc1cccc(CSP(=S)(OCC)OCC)n1
InChI
InChI=1S/C15H27NO4P2S4/c1-5-17-21(23,18-6-2)25-12-14-10-9-11-15(16-14)13-26-22(24,19-7-3)20-8-4/h9-11H,5-8,12-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H27NO4P2S4
Molecular Weight 475.59
AlogP 4.6
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 184.2
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 56840-352100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 352100 - - -
Equus caballus
- 56840 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2270695
PubChem 76326882
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