N-(4,6-DIMETHOXYPYRIMIDIN-2-YLCARBAMOYL)-2-(METHYLSULFINYL)IMIDAZO[1,2-A]PYRIDINE-3-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	ALAPSEISJNALDJ-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(nc3ccccn23)S(=O)C)n1
InChI	InChI=1S/C15H16N6O6S2/c1-26-10-8-11(27-2)18-14(17-10)19-15(22)20-29(24,25)13-12(28(3)23)16-9-6-4-5-7-21(9)13/h4-8H,1-3H3,(H2,17,18,19,20,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H16N6O6S2
Molecular Weight	440.45
AlogP	1.13
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	181.46
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Chenopodium album after 3 weeks by post-emergence greenhouse test	Chenopodium album	0.0 %
Herbicidal activity against Stellaria media after 3 weeks by post-emergence greenhouse test	Stellaria media	0.0 %
Herbicidal activity against Sinapis arvensis after 3 weeks by post-emergence greenhouse test	Sinapis arvensis	76.0 %
Herbicidal activity against Matricaria chamomilla after 3 weeks by post-emergence greenhouse test	Matricaria chamomilla	76.0 %
Herbicidal activity against Bromus tectorum after 3 weeks by post-emergence greenhouse test	Bromus tectorum	1.0 %
Herbicidal activity against Avena fatua after 3 weeks by post-emergence greenhouse test	Avena fatua	0.0 %
Herbicidal activity against Alopecurus myosuroides after 3 weeks by post-emergence greenhouse test	Alopecurus myosuroides	0.0 %
Phytotoxic activity against Triticum aestivum (wheat) after 3 weeks by post-emergence greenhouse test	Triticum aestivum	0.0 %
Herbicidal activity against Chenopodium album after 4 weeks by pre-emergence greenhouse test	Chenopodium album	0.0 %
Herbicidal activity against Stellaria media after 4 weeks by pre-emergence greenhouse test	Stellaria media	0.0 %
Herbicidal activity against Matricaria chamomilla after 4 weeks by pre-emergence greenhouse test	Matricaria chamomilla	51.0 %
Herbicidal activity against Sinapis arvensis after 4 weeks by pre-emergence greenhouse test	Sinapis arvensis	51.0 %
Herbicidal activity against Bromus tectorum after 4 weeks by pre-emergence greenhouse test	Bromus tectorum	0.0 %
Herbicidal activity against Alopecurus myosuroides after 4 weeks by pre-emergence greenhouse test	Alopecurus myosuroides	0.0 %
Herbicidal activity against Avena fatua after 4 weeks by pre-emergence greenhouse test	Avena fatua	0.0 %
Phytotoxic activity against Triticum aestivum (wheat) after 4 weeks by pre-emergence greenhouse test	Triticum aestivum	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271085
PubChem	14421854
SureChEMBL	SCHEMBL8479483

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).