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


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	WIAUKDMUTFXXGC-LQGAIKFQSA-N
Smiles	CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2OCC(F)(F)F
InChI	InChI=1S/C19H21F3N4O5/c1-12-15(17(26(2)24-12)30-11-19(20,21)22)9-23-31-10-13-7-5-6-8-14(13)16(25-29-4)18(27)28-3/h5-9H,10-11H2,1-4H3/b23-9+,25-16+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H21F3N4O5
Molecular Weight	442.39
AlogP	3.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	96.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Cochliobolus heterostrophus assessed as inhibition of mycelial elongation at 50 ug/mL incubated for 48 hr	Cochliobolus heterostrophus	90.9 %
Fungicidal activity against Botryosphaeria berengeriana assessed as inhibition of mycelial elongation at 50 ug/mL incubated for 48 hr	Botryosphaeria berengeriana	95.5 %
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelial elongation at 50 ug/mL incubated for 48 hr	Fusarium graminearum	80.0 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial elongation at 50 ug/mL incubated for 48 hr	Botryotinia fuckeliana	100.0 %
Fungicidal activity against Rhizoctonia solani assessed as inhibition of mycelial elongation at 50 ug/mL incubated for 48 hr	Rhizoctonia solani	91.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251529
PubChem	11626391

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).