(E)-METHYL 2-(2-(((5-METHOXY-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 VVAZHRDETPVRGV-OOBLIZMLSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2OC
InChI
InChI=1S/C18H22N4O5/c1-12-15(17(24-3)22(2)20-12)10-19-27-11-13-8-6-7-9-14(13)16(21-26-5)18(23)25-4/h6-10H,11H2,1-5H3/b19-10+,21-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N4O5
Molecular Weight 374.39
AlogP 2.17
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 96.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 100
Botryotinia fuckeliana
- - - - 85.4
Cochliobolus heterostrophus
- - - - 86.7
Fusarium graminearum
- - - - 79.4
Rhizoctonia solani
- - - - 82.7

Cross References

Resources Reference
ChEMBL CHEMBL2251526
PubChem 11509038
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