(Z)-ETHOXYMETHYL 2-CYANO-3-ISOPROPYL-3-(4-(2-CHLOROTHIAZOL-5-YL)-METHOXY)BENZYLAMINOACRYLATE


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	PLXDOYVAQCTNLZ-HNENSFHCSA-N
Smiles	COCCOC(=O)\C(=C(/NCc1ccc(OCc2cnc(Cl)s2)cc1)\C(C)C)\C#N
InChI	InChI=1S/C21H24ClN3O4S/c1-14(2)19(18(10-23)20(26)28-9-8-27-3)24-11-15-4-6-16(7-5-15)29-13-17-12-25-21(22)30-17/h4-7,12,14,24H,8-9,11,13H2,1-3H3/b19-18-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24ClN3O4S
Molecular Weight	449.95
AlogP	3.27
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	121.71
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days	Brassica napus	146.04 g/ha	Post-emergence herbicidal activity against Brassica napus (oilseed rape) after 10 days	Brassica napus	53.48 g/ha
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 375 g/ha after 10 days	Brassica napus	92.8 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 750 g/ha after 10 days	Brassica napus	100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 375 g/ha after 10 days	Amaranthus retroflexus	98.1 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 750 g/ha after 10 days	Amaranthus retroflexus	100.0 %
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	0.0 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days	Brassica napus	0.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha after 10 days	Amaranthus retroflexus	91.6 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha after 10 days	Brassica napus	100.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha after 10 days	Medicago sativa	30.0 %
Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplast assessed as inhibition of hill reaction at 1 ug/ml relative to control	Spinacia oleracea	82.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271415
PubChem	76334191

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).