N-(1-(5-BROMOTHIOPHEN-2-YL)-2-METHYLPROP-1-ENYL)-2-CHLORO-N-(2-METHOXYETHYL)ACETAMIDE


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	KNRXQWHBEUSARE-UHFFFAOYSA-N
Smiles	COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Br)s1
InChI	InChI=1S/C13H17BrClNO2S/c1-9(2)13(10-4-5-11(14)19-10)16(6-7-18-3)12(17)8-15/h4-5H,6-8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H17BrClNO2S
Molecular Weight	366.7
AlogP	3.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	57.78
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Herbicidal activity against annual broad-leaf weeds assessed as killing at 1 g/a at 25 degC measured after 3 weeks	None	80.0 %
Herbicidal activity against annual broad-leaf weeds assessed as killing at 10 g/a at 25 degC measured after 3 weeks	None	100.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 1 g/a at 25 degC measured after 3 weeks	Monochoria vaginalis	60.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 10 g/a at 25 degC measured after 3 weeks	Monochoria vaginalis	100.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 1 g/a at 25 degC measured after 3 weeks	Schoenoplectiella juncoides	60.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 10 g/a at 25 degC measured after 3 weeks	Schoenoplectiella juncoides	100.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 1 g/a at 25 degC measured after 3 weeks	Cyperus difformis	80.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 10 g/a at 25 degC measured after 3 weeks	Cyperus difformis	100.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 1 g/a at 25 degC measured after 3 weeks	Echinochloa oryzicola	100.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 10 g/a at 25 degC measured after 3 weeks	Echinochloa oryzicola	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287832
PubChem	15137848

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).