N-(4-BROMOBENZYL)-4-(FLUOROMETHYL)-6-METHYL-1,3,5-TRIAZIN-2-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	PISLKSRUCVWVIO-UHFFFAOYSA-N
Smiles	Cc1nc(CF)nc(NCc2ccc(Br)cc2)n1
InChI	InChI=1S/C12H12BrFN4/c1-8-16-11(6-14)18-12(17-8)15-7-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H,15,16,17,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H12BrFN4
Molecular Weight	311.15
AlogP	2.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.7
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Pre-emergence herbicidal activity against Rotala indica at 400 g a.i./10a measured after 3 weeks by paddy application test	Rotala indica	6.0 %
Pre-emergence herbicidal activity against Monochoria vaginalis at 400 g a.i./10a measured after 3 weeks by paddy application test	Monochoria vaginalis	5.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 400 g a.i./10a measured after 3 weeks by paddy application test	Schoenoplectiella juncoides	5.0 %
Pre-emergence herbicidal activity against Echinochloa oryzicola at 400 g a.i./10a measured after 3 weeks by paddy application test	Echinochloa oryzicola	5.0 %
Post-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by foliar application test	Persicaria longiseta	6.0 %
Post-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by foliar application test	Chenopodium album	6.0 %
Post-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by foliar application test	Digitaria ciliaris	5.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by foliar application test	Echinochloa crus-galli var. crus-galli	4.0 %
Pre-emergence herbicidal activity against Amaranthus blitum subsp. Oleraceus at 400 g a.i./10a measured after 3 weeks by soil application test	Amaranthus blitum subsp. oleraceus	5.0 %
Pre-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by soil application test	Persicaria longiseta	5.0 %
Pre-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by soil application test	Chenopodium album	5.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by soil application test	Digitaria ciliaris	4.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by soil application test	Echinochloa crus-galli var. crus-galli	4.0 %
Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release	Spinacia oleracea	331.13 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2270227
PubChem	76319662

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).