2-(2,2,2-TRIFLUOROETHOXY)-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE


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	OSEMZABURDWAKF-UHFFFAOYSA-N
Smiles	COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)(F)F)cccc3C(F)(F)F)nc12
InChI	InChI=1S/C16H13F6N5O5S/c1-30-10-6-23-14(31-2)27-12(10)24-13(25-27)26-33(28,29)11-8(16(20,21)22)4-3-5-9(11)32-7-15(17,18)19/h3-6H,7H2,1-2H3,(H,25,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H13F6N5O5S
Molecular Weight	501.36
AlogP	3.43
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	125.32
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against three-leaf stage Cyperus difformis under green-house condition by water injection treatment method	Cyperus difformis	36.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Schoenoplectiella juncoides under green-house condition by water injection treatment method	Schoenoplectiella juncoides	21.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) under green-house condition by water injection treatment method	Echinochloa crus-galli	19.0 gAi/ha
Phytotoxicity against three-leaf stage Oryza sativa (rice) under green-house condition by water injection treatment method	Oryza sativa	51.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Monochoria vaginalis under green-house condition by water injection treatment method	Monochoria vaginalis	5.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2285952
PubChem	76334521

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).