N-BENZYL-4-ISOPROPYL-6-(TRIFLUOROMETHYL)-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	VMXACWFVXVKQHI-UHFFFAOYSA-N
Smiles	CC(C)c1nc(NCc2ccccc2)nc(n1)C(F)(F)F
InChI	InChI=1S/C14H15F3N4/c1-9(2)11-19-12(14(15,16)17)21-13(20-11)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19,20,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H15F3N4
Molecular Weight	296.29
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.7
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method	Spinacia oleracea	61659.5 nM
Herbicidal activity against Chenopodium album assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test	Chenopodium album	0.0 %
Herbicidal activity against Stellaria media assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test	Stellaria media	0.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test	Digitaria ciliaris	0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test	Echinochloa crus-galli	0.0 %
Herbicidal activity against Chenopodium album assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test	Chenopodium album	76.0 %
Herbicidal activity against Stellaria media assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test	Stellaria media	26.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test	Digitaria ciliaris	76.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test	Echinochloa crus-galli	76.0 %
Herbicidal activity against Rotala indica assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test	Rotala indica	91.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test	Schoenoplectiella juncoides	100.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test	Monochoria vaginalis	100.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test	Echinochloa oryzicola	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269435
PubChem	76326796

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).