(E)-METHYL 2-(2-((4-(1-ACETYL-5-(BENZO[D][1,3]DIOXOL-5-YL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE

/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 PGEIMFOVIDFHPS-KOEQRZSOSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2ccc(cc2)C3=NN(C(C3)c4ccc5OCOc5c4)C(=O)C
InChI
InChI=1S/C30H28N2O7/c1-19(33)32-27(21-10-13-28-29(14-21)39-18-38-28)15-26(31-32)20-8-11-23(12-9-20)37-16-22-6-4-5-7-24(22)25(17-35-2)30(34)36-3/h4-14,17,27H,15-16,18H2,1-3H3/b25-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28N2O7
Molecular Weight 528.55
AlogP 3.83
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 95.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudoperonospora cubensis
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2251290
PubChem 25158391
CONTENTS