S-7-(1,3-DIOXOISOINDOLIN-2-YL)HEPTYL 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 YRRSROCUIGCSJO-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCCCCCCCN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C19H28NO5PS/c1-3-24-26(23,25-4-2)27-15-11-7-5-6-10-14-20-18(21)16-12-8-9-13-17(16)19(20)22/h8-9,12-13H,3-7,10-11,14-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28NO5PS
Molecular Weight 413.47
AlogP 3.78
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 108.02
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2080 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- 1840 - - -
Musca domestica
- 2080 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2252851
PubChem 76322830
CONTENTS