(E)-METHYL 2-(2-(((5-(2,4-DICHLOROPHENOXY)-1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE

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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 DFKOZTYGQHJJQT-NSZYIJDTSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2Oc3ccc(Cl)cc3Cl
InChI
InChI=1S/C23H22Cl2N4O5/c1-14-18(22(29(2)27-14)34-20-10-9-16(24)11-19(20)25)12-26-33-13-15-7-5-6-8-17(15)21(28-32-4)23(30)31-3/h5-12H,13H2,1-4H3/b26-12+,28-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22Cl2N4O5
Molecular Weight 505.35
AlogP 5.07
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 96.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 96.3
Botryotinia fuckeliana
- - - - 100
Cochliobolus heterostrophus
- - - - 92.9
Fusarium graminearum
- - - - 88.6
Rhizoctonia solani
- - - - 99

Cross References

Resources Reference
ChEMBL CHEMBL2251521
PubChem 11684820
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