4-CYANO-N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-1-METHYL-1H-PYRAZOLE-5-SULFONAMIDE


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	IQDQKAUHPJWYNS-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C#N)n1
InChI	InChI=1S/C12H13N7O5S/c1-19-10(7(5-13)6-14-19)25(21,22)18-12(20)17-11-15-8(23-2)4-9(16-11)24-3/h4,6H,1-3H3,(H2,15,16,17,18,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H13N7O5S
Molecular Weight	367.34
AlogP	0.54
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	169.49
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay	Oryza sativa	5.0 %
Herbicidal activity against Rotala indica assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay	Rotala indica	5.0 %
Herbicidal activity against Monochoria vaginalis assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay	Monochoria vaginalis	5.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay	Schoenoplectiella juncoides	5.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay	Echinochloa crus-galli	5.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289001
PubChem	14049061

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).