(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETOHYDRAZIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UVOFDIIWIWQGBL-HEHNFIMWSA-N
Smiles	CO\N=C(\C(=O)NN)/c1ccccc1COc2cc(C)ccc2C
InChI	InChI=1S/C18H21N3O3/c1-12-8-9-13(2)16(10-12)24-11-14-6-4-5-7-15(14)17(21-23-3)18(22)20-19/h4-10H,11,19H2,1-3H3,(H,20,22)/b21-17+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H21N3O3
Molecular Weight	327.38
AlogP	2.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	85.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Botryotinia fuckeliana assessed as cucumber gray mold disease control at 125 ppm foliar application 24 hr before inoculation at 22 +/- 2 degC by preventive manner	Botryotinia fuckeliana	90.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 125 ppm foliar application 24 hr after inoculation at 23 +/- 2 degC by curative manner	Podosphaera fuliginea	90.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 125 ppm foliar application 24 hr before inoculation at 23 +/- 2 degC by preventive manner	Podosphaera fuliginea	90.0 %
Fungicidal activity against Magnaporthe oryzae assessed as rice blast disease control at 125 ppm foliar application for 24 hr after inoculation at 27 +/- 2 degC measured after 5 days by curative manner	Magnaporthe oryzae	90.0 %
Fungicidal activity against Magnaporthe oryzae assessed as rice blast disease control at 125 ppm foliar application for 24 hr before inoculation at 27 +/- 2 degC measured after 5 days by preventive manner	Magnaporthe oryzae	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287421
PubChem	76320153
SureChEMBL	SCHEMBL7539663

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).