S-9-(1,3-DIOXOISOINDOLIN-2-YL)NONYL 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 FFTQHUXIDSNTFV-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C21H32NO5PS/c1-3-26-28(25,27-4-2)29-17-13-9-7-5-6-8-12-16-22-20(23)18-14-10-11-15-19(18)21(22)24/h10-11,14-15H,3-9,12-13,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32NO5PS
Molecular Weight 441.52
AlogP 4.7
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 108.02
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 266890 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- 37500 - - -
Musca domestica
- 266890 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2252722
PubChem 76333653
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