2-ETHOXYETHYL 3-((6-BROMOPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE

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Search structure


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	UJAIRAWWDXJTRQ-WYMLVPIESA-N
Smiles	CCOCCOC(=O)\C(=C(/NCc1ccc(Br)nc1)\SC)\C#N
InChI	InChI=1S/C15H18BrN3O3S/c1-3-21-6-7-22-15(20)12(8-17)14(23-2)19-10-11-4-5-13(16)18-9-11/h4-5,9,19H,3,6-7,10H2,1-2H3/b14-12+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H18BrN3O3S
Molecular Weight	400.29
AlogP	2.34
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	109.54
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol	Amaranthus retroflexus	83.7 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol	Brassica napus	40.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol	Amaranthus retroflexus	100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol	Brassica napus	58.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol	Brassica napus	100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol	Brassica napus	100.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction	Spinacia oleracea	0.084 ppm		Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction	Spinacia oleracea	83.18 nM
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol	Digitaria sanguinalis	0.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol	Medicago sativa	12.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol	Brassica napus	23.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol	Amaranthus retroflexus	91.9 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol	Digitaria sanguinalis	60.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol	Medicago sativa	59.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol	Amaranthus retroflexus	100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol	Brassica napus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2227997
PubChem	24770203

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).