(E)-METHYL 2-(2-(((E)-((E)-4-(4-CHLOROPHENYL)BUT-3-EN-2-YLIDENE)AMINOOXY)METHYL)PHENYL)-3-METHOXYACRYLATE


UNII	5C468L9CJO
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	VMNULHCTRPXWFJ-UJSVPXBISA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C=C\c2ccc(Cl)cc2
InChI	InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H22ClNO4
Molecular Weight	399.87
AlogP	4.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	57.12
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Colletotrichum lagenaria infected in compound pre-treated cucumber plants assessed as inhibition of fungal growth at 6.25 mg/ml measured 3 days post compound treatment	Colletotrichum lagenaria	50.0 %
Fungicidal activity against Blumeria graminis grown on compound pre-treated wheat seedlings assessed as inhibition of fungal growth at 6.25 mg/ml measured 7 days post fungal inoculation	Blumeria graminis	62.5 %
Fungicidal activity against Pseudoperonospora cubensis grown on compound pre-treated cucumber leaves assessed as inhibition of fungal growth at 6.25 mg/ml measured 5 days post compound treatment	Pseudoperonospora cubensis	100.0 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth at 25 mg/ml measured after 48 hr	Botryotinia fuckeliana	80.0 %
Fungicidal activity against Magnaporthe oryzae assessed as inhibition of mycelial growth at 25 mg/ml measured after 48 hr	Magnaporthe oryzae	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228359
FDA SRS	5C468L9CJO
PubChem	59649244
SureChEMBL	SCHEMBL733408

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).