[(2-BENZYLCARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-(2-FLUORO-PHENYL)-METHYL]-PHOSPHONIC ACID BIS-(2-METHOXY-ETHYL)ESTER

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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 XPYUZMORVFKIIO-NJNXFGOHSA-N
Smiles COCCOP(=O)(OCCOC)C(N\C(=C(\C#N)/C(=O)NCc1ccccc1)\SC)c2ccccc2F
InChI
InChI=1S/C25H31FN3O6PS/c1-32-13-15-34-36(31,35-16-14-33-2)24(20-11-7-8-12-22(20)26)29-25(37-3)21(17-27)23(30)28-18-19-9-5-4-6-10-19/h4-12,24,29H,13-16,18H2,1-3H3,(H,28,30)/b25-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H31FN3O6PS
Molecular Weight 551.57
AlogP 2.68
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 154.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 28.6-40.8

Cross References

Resources Reference
ChEMBL CHEMBL2227719
PubChem 45277303
CONTENTS