METHYL(E,E)-3-METHOXY-2-[2-((((1-(5-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 QNPPHHACZCDJII-LPHPLFSASA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C2=Cc3cc(Cl)ccc3C2
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/h4-9,11-12,14H,10,13H2,1-3H3/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
- - - - 30
Magnaporthe oryzae
- - - - 100
Phytophthora infestans
- - - - 100
Pseudoperonospora cubensis
- - - - 30

Cross References

Resources Reference
ChEMBL CHEMBL2228363
PubChem 24970914
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