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

/static/temp/default.svg Search structure
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 NNVHRGFKYQYENM-QBIOSFKTSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2Oc3cccc(c3)[N+](=O)[O-]
InChI
InChI=1S/C23H23N5O7/c1-15-20(22(27(2)25-15)35-18-10-7-9-17(12-18)28(30)31)13-24-34-14-16-8-5-6-11-19(16)21(26-33-4)23(29)32-3/h5-13H,14H2,1-4H3/b24-13+,26-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N5O7
Molecular Weight 481.46
AlogP 3.64
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 142.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 77.8
Botryotinia fuckeliana
- - - - 98.8
Cochliobolus heterostrophus
- - - - 64.3
Fusarium graminearum
- - - - 62.9
Rhizoctonia solani
- - - - 91.6

Cross References

Resources Reference
ChEMBL CHEMBL2251522
PubChem 11576619
CONTENTS