ISOBUTYL 2-(1-(DIETHYLCARBAMOYL)-1H-1,2,4-TRIAZOL-3-YLSULFONYL)-4-METHYLPENTANOATE


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	RJZHHYUPEKYXKE-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)C(CC(C)C)C(=O)OCC(C)C
InChI	InChI=1S/C17H30N4O5S/c1-7-20(8-2)17(23)21-11-18-16(19-21)27(24,25)14(9-12(3)4)15(22)26-10-13(5)6/h11-14H,7-10H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H30N4O5S
Molecular Weight	402.51
AlogP	3.14
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	119.84
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Toxicity in Oryza sativa (rice) assessed as injury at 25 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 25 g/ha pre-emergence application under paddy conditions	Schoenoplectiella juncoides	30.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 25 g/ha pre-emergence application under paddy conditions	Monochoria vaginalis	40.0 %
Herbicidal activity against broadleaf weed assessed as killing at 25 g/ha pre-emergence application under paddy conditions	None	30.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 25 g/ha pre-emergence application under paddy conditions	Echinochloa oryzicola	40.0 %
Octanol-water partition coefficient, log K of the compound	None	1.03
Herbicidal activity against Echinochloa oryzicola assessed as killing pre-emergence application under paddy conditions	Echinochloa oryzicola	0.91
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	100.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 50 g/ha pre-emergence application under paddy conditions	Monochoria vaginalis	100.0 %
Herbicidal activity against broadleaf weed assessed as killing at 50 g/ha pre-emergence application under paddy conditions	None	60.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 50 g/ha pre-emergence application under paddy conditions	Echinochloa oryzicola	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272595
PubChem	76316095

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).