N-(2,4-DIFLUOROPHENYL)-2-(N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)SULFAMOYL)-N-METHYLNICOTINAMIDE


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	GXNALWAWNGYLOE-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)c3ccc(F)cc3F)n1
InChI	InChI=1S/C20H18F2N6O6S/c1-28(14-7-6-11(21)9-13(14)22)18(29)12-5-4-8-23-17(12)35(31,32)27-20(30)26-19-24-15(33-2)10-16(25-19)34-3/h4-10H,1-3H3,(H2,24,25,26,27,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18F2N6O6S
Molecular Weight	508.46
AlogP	2.68
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	161.08
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity	Reference
Post-emergence herbicidal activity against Sida spinosa assessed as inhibition of weed growth at 125 g ai/ha measured 22 to 37 days after compound application under greenhouse conditions	Sida spinosa	0.0 %
Post emergence phyototoxic activity against Triticum aestivum (wheat) plants assessed as inhibition of plant growth at 125 g ai/ha measured 22 to 37 days after compound application under greenhouse conditions	Triticum aestivum	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288502
PubChem	76334709

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).