(E)-METHYL 2-(2-((3-(1-ACETYL-5-(4-TERT-BUTYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE


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	POIBDXQSIXIAFA-XHLNEMQHSA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2cccc(c2)C3=NN(C(C3)c4ccc(cc4)C(C)(C)C)C(=O)C
InChI	InChI=1S/C33H36N2O5/c1-22(36)35-31(23-14-16-26(17-15-23)33(2,3)4)19-30(34-35)24-11-9-12-27(18-24)40-20-25-10-7-8-13-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C33H36N2O5
Molecular Weight	540.65
AlogP	5.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	77.43
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
In vivo insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) assessed as mortality at 500 ug/ml after 72 hr	Tetranychus cinnabarinus	90.0 %
In vivo insecticidal activity against Mythimna separata (Oriental armyworm) assessed as mortality at 500 ug/ml after 72 hr	Mythimna separata	100.0 %
In vivo insecticidal activity against Aphis medicaginis assessed as mortality at 1 g/l after 72 hr	Aphis medicaginis	None
In vivo insecticidal activity against fifth instar larval stage of Nilaparvata lugens (brown planthopper) in second semester rice seedlings assessed as mortality at 1 g/l treated for 5 secs before larval infestation measured after 72 hr	Nilaparvata lugens	None
In vivo fungicidal activity against Rhizoctonia solani infected in cucumber plants assessed as inhibition of disease symptoms at 200 ug/ml treated one day prior to fungal spore inoculation measured after one week	Rhizoctonia solani	None
In vivo fungicidal activity against Botryotinia fuckeliana infected in cucumber plants assessed as inhibition of disease symptoms at 200 ug/ml treated one day prior to fungal spore inoculation measured after one week	Botryotinia fuckeliana	None
In vivo fungicidal activity against Podosphaera fuliginea infected cucumber plants assessed as inhibition of disease symptoms at 200 ug/ml treated one day prior to fungal spore inoculation measured after one week	Podosphaera fuliginea	60.0 %
In vivo fungicidal activity against Pseudoperonospora cubensis infected in cucumber plants assessed as inhibition of disease symptoms at 200 ug/ml treated one day prior to fungal spore inoculation measured after one week	Pseudoperonospora cubensis	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251387
PubChem	25156649

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).