2-(2-CHLORO-4-FLUORO-5-(7-METHYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)PHENOXY)ACETONITRILE


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	YVPYOIHDRNHKGY-UHFFFAOYSA-N
Smiles	Cn1ncc2C(=O)N(N=Nc12)c3cc(OCC#N)c(Cl)cc3F
InChI	InChI=1S/C13H8ClFN6O2/c1-20-12-7(6-17-20)13(22)21(19-18-12)10-5-11(23-3-2-16)8(14)4-9(10)15/h4-6H,3H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H8ClFN6O2
Molecular Weight	334.69
AlogP	2.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	95.87
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol	Digitaria sanguinalis	0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol	Digitaria sanguinalis	2.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol	Amaranthus retroflexus	100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol	Amaranthus retroflexus	40.5 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol	Brassica rapa subsp. oleifera	31.3 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol	Brassica rapa subsp. oleifera	0.0 %
Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy	Zea mays	229.09 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol	Echinochloa crus-galli	17.5 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol	Echinochloa crus-galli	32.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253325
PubChem	25139156

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).