METHYL(E,E)-3-METHOXY-2-[2-((((1-(6-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE

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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 GBWROZNJZPXWIO-LPHPLFSASA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C2=Cc3ccc(Cl)cc3C2
InChI
InChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-10,12,14H,11,13H2,1-3H3/b22-14+,25-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22ClNO4
Molecular Weight 411.88
AlogP 4.23
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 57.12
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 100
Botryotinia fuckeliana
- - - - 80
Colletotrichum lagenaria
- - - - 60
Magnaporthe oryzae
- - - - 50
Phytophthora infestans
- - - - 100
Pseudoperonospora cubensis
- - - - 40

Cross References

Resources Reference
ChEMBL CHEMBL2228360
PubChem 24970865
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