N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)BUTYRAMIDE


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	RDSBQCWAOJJRES-UHFFFAOYSA-N
Smiles	CCCC(=O)N(Cc1ccccc1)c2nc(C)nc(n2)C(F)(F)F
InChI	InChI=1S/C16H17F3N4O/c1-3-7-13(24)23(10-12-8-5-4-6-9-12)15-21-11(2)20-14(22-15)16(17,18)19/h4-6,8-9H,3,7,10H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17F3N4O
Molecular Weight	338.33
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	58.98
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Amaranthus blitum subsp. Oleraceus at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Amaranthus blitum subsp. oleraceus	76.0 %
Herbicidal activity against Chenopodium album at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Chenopodium album	76.0 %
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Echinochloa crus-galli var. crus-galli	51.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Digitaria ciliaris	51.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation	Spinacia oleracea	53703.18 nM
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Persicaria longiseta	1.0 %
Herbicidal activity against Chenopodium album at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Chenopodium album	100.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Digitaria ciliaris	51.0 %
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Echinochloa crus-galli var. crus-galli	100.0 %
Herbicidal activity against Monochoria vaginalis at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Monochoria vaginalis	51.0 %
Herbicidal activity against Rotala indica at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Rotala indica	26.0 %
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Schoenoplectiella juncoides	0.0 %
Herbicidal activity against Echinochloa oryzicola at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Echinochloa oryzicola	0.0 %
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Persicaria longiseta	51.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271289
PubChem	76326926

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).