N,N-DIMETHYL-4-((6-METHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-YLOXY)METHYL)ANILINE


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	BSRQNIJFIUWKRM-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(COc2nnc(C)cc2c3cccc(c3)C(F)(F)F)cc1
InChI	InChI=1S/C21H20F3N3O/c1-14-11-19(16-5-4-6-17(12-16)21(22,23)24)20(26-25-14)28-13-15-7-9-18(10-8-15)27(2)3/h4-12H,13H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H20F3N3O
Molecular Weight	387.4
AlogP	5.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	38.25
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against one-leaf stage of Digitaria adscendens under greenhouse condition at 750 g /ha measured after 24 days by spray method	Digitaria	11.0 %
Post-emergence herbicidal activity against one-leaf stage of Echinochloa crus-galli (barnyard grass) under greenhouse condition at 750 g /ha measured after 24 days by spray method	Echinochloa crus-galli	0.0 %
Post-emergence herbicidal activity against one-leaf stage of Amaranthus retroflexus under greenhouse condition at 750 g /ha measured after 24 days by spray method	Amaranthus retroflexus	21.0 %
Post-emergence herbicidal activity against one-leaf stage Brassica rapa subsp. oleifera under greenhouse condition at 750 g /ha measured after 24 days by spray method	Brassica rapa subsp. oleifera	7.0 %
Pre-emergence herbicidal activity against Digitaria adscendens under greenhouse condition at 750 g /ha measured after 24 days by spray method	Digitaria	6.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) under greenhouse condition at 750 g /ha measured after 24 days by spray method	Echinochloa crus-galli	17.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 750 g /ha measured after 24 days by spray method	Amaranthus retroflexus	11.0 %
Pre-emergence herbicidal activity against Brassica rapa subsp. oleifera under greenhouse condition at 750 g /ha measured after 24 days by spray method	Brassica rapa subsp. oleifera	4.0 %
Bleaching herbicidal activity in Spirodela polyrhiza fronds cultured in compound-containing in medium assessed as chlorophyll inhibition at 1 ug/ml after 7 days	Spirodela polyrhiza	64.0 %
Bleaching herbicidal activity in Spirodela polyrhiza fronds cultured in compound-containing in medium assessed as chlorophyll inhibition at 10 ug/ml after 7 days	Spirodela polyrhiza	97.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287746
PubChem	76316498

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).