(E)-METHYL 2-(2-(((E)-((E)-4-(4-CHLOROPHENYL)BUT-3-EN-2-YLIDENE)AMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE

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Molecule Category Free-form
UNII 5C468L9CJO
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 VMNULHCTRPXWFJ-UJSVPXBISA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C=C\c2ccc(Cl)cc2
InChI
InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22ClNO4
Molecular Weight 399.87
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 57.12
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 62.5
Botryotinia fuckeliana
- - - - 80
Colletotrichum lagenaria
- - - - 50
Magnaporthe oryzae
- - - - 100
Pseudoperonospora cubensis
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2228359
FDA SRS 5C468L9CJO
PubChem 59649244
SureChEMBL SCHEMBL733408
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