N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-6-METHYLIMIDAZO[2,1-B][1,3,4]THIADIAZOLE-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	DRRSGMCGBCLJNO-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nc3scnn23)n1
InChI	InChI=1S/C12H13N7O5S2/c1-6-9(19-12(14-6)25-5-13-19)26(21,22)18-11(20)17-10-15-7(23-2)4-8(16-10)24-3/h4-5H,1-3H3,(H2,15,16,17,18,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H13N7O5S2
Molecular Weight	399.41
AlogP	0.66
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	186.32
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Rotala indica assessed as killing at 1 g/ha by pot test	Rotala indica	76.0 %
Herbicidal activity against Lindernia procumbens assessed as killing at 1 g/ha by pot test	Lindernia procumbens	76.0 %
Herbicidal activity against Sagittaria pygmaea assessed as killing at 1 g/ha by pot test	Sagittaria pygmaea	1.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 1 g/ha by pot test	Schoenoplectiella juncoides	51.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 1 g/ha by pot test	Cyperus difformis	1.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 1 g/ha by pot test	Echinochloa oryzicola	76.0 %
Herbicidal activity against Rotala indica assessed as killing at 10 g/ha by pot test	Rotala indica	88.0 %
Herbicidal activity against Lindernia procumbens assessed as killing at 10 g/ha by pot test	Lindernia procumbens	88.0 %
Herbicidal activity against Sagittaria pygmaea assessed as killing at 10 g/ha by pot test	Sagittaria pygmaea	88.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 10 g/ha by pot test	Schoenoplectiella juncoides	88.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 10 g/ha by pot test	Cyperus difformis	88.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 10 g/ha by pot test	Echinochloa oryzicola	88.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287866
PubChem	14422209

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).