S-6-(1,3-DIOXOISOINDOLIN-2-YL)HEXYL 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 BGOCFQMFHYPMOD-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCCCCCCN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C18H26NO5PS/c1-3-23-25(22,24-4-2)26-14-10-6-5-9-13-19-17(20)15-11-7-8-12-16(15)18(19)21/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26NO5PS
Molecular Weight 399.44
AlogP 3.33
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 108.02
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 9420 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- 3810 - - -
Musca domestica
- 9420 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2252850
PubChem 76326388
CONTENTS