3-{[[BIS-(2-METHOXY-ETHOXY)-PHOSPHORYL]-(2-FLUORO-PHENYL)-METHYL]-AMINO}-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID 2-METHOXY-ETHYL ESTER

/static/temp/default.svg Search structure
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 UOKYWZNVOPOUEX-LVZFUZTISA-N
Smiles COCCOC(=O)\C(=C(/NC(c1ccccc1F)P(=O)(OCCOC)OCCOC)\SC)\C#N
InChI
InChI=1S/C21H30FN2O8PS/c1-27-9-12-30-21(25)17(15-23)20(34-4)24-19(16-7-5-6-8-18(16)22)33(26,31-13-10-28-2)32-14-11-29-3/h5-8,19,24H,9-14H2,1-4H3/b20-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30FN2O8PS
Molecular Weight 520.51
AlogP 1.61
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 160.44
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 0-9.9

Cross References

Resources Reference
ChEMBL CHEMBL2227715
PubChem 45277140
CONTENTS