[(2-BENZYLCARBAMOYL-2-CYANO-1-METHYLSULFANYL-VINYLAMINO)-PHENYL-METHYL]-PHOSPHONIC ACID BIS-(2-ETHOXY-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 ZAMDZZRYCMIUQH-SOYKGTTHSA-N
Smiles CCOCCOP(=O)(OCCOCC)C(N\C(=C(\C#N)/C(=O)NCc1ccccc1)\SC)c2ccccc2
InChI
InChI=1S/C27H36N3O6PS/c1-4-33-16-18-35-37(32,36-19-17-34-5-2)26(23-14-10-7-11-15-23)30-27(38-3)24(20-28)25(31)29-21-22-12-8-6-9-13-22/h6-15,26,30H,4-5,16-19,21H2,1-3H3,(H,29,31)/b27-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N3O6PS
Molecular Weight 561.63
AlogP 3.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 154.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 34.5-47.3

Cross References

Resources Reference
ChEMBL CHEMBL2230345
PubChem 45277479
CONTENTS