METHYL 5-CYANO-2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)PENTANOATE


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	RDGCLSWKKCABKR-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CCCC#N)C(=O)OC
InChI	InChI=1S/C14H21N5O5S/c1-4-18(5-2)14(21)19-10-16-13(17-19)25(22,23)11(12(20)24-3)8-6-7-9-15/h10-11H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H21N5O5S
Molecular Weight	371.41
AlogP	1.13
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	143.63
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Octanol-water partition coefficient, log K of the compound	None	0.41
Herbicidal activity against Echinochloa oryzicola assessed as killing pre-emergence application under paddy conditions	Echinochloa oryzicola	0.05
Herbicidal activity against Zea mays (maize)assessed as killing at 500 g/ha pre-emergence application upland paddy conditions measured after 14 days	Zea mays	70.0 %
Herbicidal activity against Chenopodium album assessed as killing at 500 g/ha pre-emergence application upland paddy conditions measured after 14 days	Chenopodium album	90.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 500 g/ha pre-emergence application upland paddy conditions measured after 14 days	Digitaria ciliaris	90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 500 g/ha pre-emergence application upland paddy conditions measured after 14 days	Echinochloa crus-galli	90.0 %
Toxicity in Oryza sativa (rice) assessed as injury at 50 g/ha pre-emergence application under paddy conditions by crop safety assay	Oryza sativa	10.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 50 g/ha pre-emergence application under paddy conditions	Schoenoplectiella juncoides	10.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 50 g/ha pre-emergence application under paddy conditions	Monochoria vaginalis	10.0 %
Herbicidal activity against broadleaf weed assessed as killing at 50 g/ha pre-emergence application under paddy conditions	None	10.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 50 g/ha pre-emergence application under paddy conditions	Echinochloa oryzicola	10.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272588
PubChem	76330699

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).