(E)-2-ETHOXYETHYL 3-(4-((2-CHLOROTHIAZOL-5-YL)METHOXY)-3-METHOXYBENZYLAMINO)-2-CYANO-3-(METHYLTHIO)ACRYLATE


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	AGIUCDBKIMQYFY-KNTRCKAVSA-N
Smiles	CCOCCOC(=O)\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)c(OC)c1)\SC)\C#N
InChI	InChI=1S/C21H24ClN3O5S2/c1-4-28-7-8-29-20(26)16(10-23)19(31-3)24-11-14-5-6-17(18(9-14)27-2)30-13-15-12-25-21(22)32-15/h5-6,9,12,24H,4,7-8,11,13H2,1-3H3/b19-16+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24ClN3O5S2
Molecular Weight	498.02
AlogP	3.46
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	156.24
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days	Brassica napus	2548.33 g/ha	Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days	Brassica napus	507.9 g/ha
Pre-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha after 10 days	Amaranthus retroflexus	0.0 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha after 10 days	Medicago sativa	10.0 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days	Brassica napus	10.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha after 10 days	Amaranthus retroflexus	97.4 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days	Brassica napus	86.3 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha after 10 days	Medicago sativa	49.2 %
Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplast assessed as inhibition of hill reaction at 1 ug/ml relative to control	Spinacia oleracea	87.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271414
PubChem	76312502

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).