ETHYL 3-METHYL-6-OXO-5-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZINE-1(6H)-CARBOXYLATE


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	ZSRNIODVSVEXIF-UHFFFAOYSA-N
Smiles	CCOC(=O)N1N=C(C)C=C(C1=O)c2cccc(c2)C(F)(F)F
InChI	InChI=1S/C15H13F3N2O3/c1-3-23-14(22)20-13(21)12(7-9(2)19-20)10-5-4-6-11(8-10)15(16,17)18/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H13F3N2O3
Molecular Weight	326.27
AlogP	3.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	58.97
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Inhibition of chlorophyll in Spirodela polyrhiza fronds at 1 ug/mL using light intensity of 45 uE/m2/s measured after 7 days	Spirodela polyrhiza	None
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions	Digitaria	13.0 %
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 600 g/ha using preemergence protocol measured after 24 hr under green house conditions	Digitaria	100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 600 g/ha using preemergence protocol measured after 24 hr under green house conditions	Echinochloa crus-galli	46.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions	Echinochloa crus-galli	0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 600 g/ha using preemergence protocol measured after 24 hr under green house conditions	Amaranthus retroflexus	100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 600 g/ha using preemergence protocol measured after 24 hr under green house conditions	Brassica rapa subsp. oleifera	87.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions	Amaranthus retroflexus	61.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 600 g/ha using postemergence protocol measured after 24 hr under green house conditions	Brassica rapa subsp. oleifera	55.0 %
Inhibition of chlorophyll in Spirodela polyrhiza fronds at 10 ug/mL using light intensity of 45 uE/m2/s measured after 7 days	Spirodela polyrhiza	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253307
PubChem	76333669

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).