6-METHYL-N-(1-PHENYLETHYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE


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	XZHMWVJKPWPUEI-UHFFFAOYSA-N
Smiles	CC(Nc1nnc(C)cc1c2cccc(c2)C(F)(F)F)c3ccccc3
InChI	InChI=1S/C20H18F3N3/c1-13-11-18(16-9-6-10-17(12-16)20(21,22)23)19(26-25-13)24-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,24,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18F3N3
Molecular Weight	357.37
AlogP	5.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	37.81
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

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	31.0 %
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions	Digitaria	54.0 %
Herbicidal activity against Digitaria adscendens assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions	Digitaria	12.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions	Echinochloa crus-galli	43.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions	Echinochloa crus-galli	10.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions	Amaranthus retroflexus	7.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions	Amaranthus retroflexus	10.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 750 g/ha using postemergence protocol measured after 24 hr under green house conditions	Brassica rapa subsp. oleifera	0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh plant weight at 750 g/ha using preemergence protocol measured after 24 hr under green house conditions	Brassica rapa subsp. oleifera	12.0 %
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	63.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253287
PubChem	25023089

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).