(Z)-2-ETHOXYETHYL 2-CYANO-3-(METHYLTHIO)-3-((TETRAHYDROFURAN-3-YL)METHYLAMINO)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	PGJUCTXUYGVAER-SEYXRHQNSA-N
Smiles	CCOCCOC(=O)\C(=C(\NCC1CCOC1)/SC)\C#N
InChI	InChI=1S/C14H22N2O4S/c1-3-18-6-7-20-14(17)12(8-15)13(21-2)16-9-11-4-5-19-10-11/h11,16H,3-7,9-10H2,1-2H3/b13-12-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H22N2O4S
Molecular Weight	314.4
AlogP	0.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	105.88
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Antifungal activity against Cladosporium cucumerinum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr	Cladosporium cucumerinum	21.1 %
Antifungal activity against Mycosphaerella arachidis assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr	Mycosphaerella arachidis	25.0 %
Antifungal activity against Botryosphaeria berengeriana assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr	Botryosphaeria berengeriana	27.3 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr	Alternaria solani	21.4 %
Antifungal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr	Fusarium graminearum	0.0 %
Plant growth regulatory activity in Cucumis sativus (cucumber) seed assessed as number of root at 10 mg/L at 26 degC measured after 5 days	Cucumis sativus	-9.6 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment	Digitaria sanguinalis	5.7 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment	Medicago sativa	0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment	Amaranthus retroflexus	22.1 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment	Brassica napus	0.0 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment	Digitaria sanguinalis	0.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment	Medicago sativa	4.2 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment	Amaranthus retroflexus	43.3 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment	Brassica napus	50.5 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251358
PubChem	76322779

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).