2-METHOXYETHYL 3-((2-CHLOROTHIAZOL-5-YL)METHYLAMINO)-2-CYANOBUT-2-ENOATE


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	GKVUNCIBIULJMS-NTMALXAHSA-N
Smiles	COCCOC(=O)\C(=C(\C)/NCc1cnc(Cl)s1)\C#N
InChI	InChI=1S/C12H14ClN3O3S/c1-8(15-6-9-7-16-12(13)20-9)10(5-14)11(17)19-4-3-18-2/h7,15H,3-4,6H2,1-2H3/b10-8-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H14ClN3O3S
Molecular Weight	315.78
AlogP	0.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	112.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Brassica napus	100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Amaranthus retroflexus	81.0 %
Preemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Brassica napus	78.0 %
Postemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf	Medicago sativa	26.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Amaranthus retroflexus	45.0 %
Preemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting	Medicago sativa	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269093

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).