N2-(2,5-DIMETHYLPHENYL)-N3-ISOPENTYL-5,6-DIMETHYLPYRAZINE-2,3-DICARBOXAMIDE


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	MIOOXNLKTPDCGF-UHFFFAOYSA-N
Smiles	CC(C)CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C
InChI	InChI=1S/C21H28N4O2/c1-12(2)9-10-22-20(26)18-19(24-16(6)15(5)23-18)21(27)25-17-11-13(3)7-8-14(17)4/h7-8,11-12H,9-10H2,1-6H3,(H,22,26)(H,25,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H28N4O2
Molecular Weight	368.47
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	83.98
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Sagittaria pygmaea at 50 g a.i./a measured after 3 weeks	Sagittaria pygmaea	85.0 %
Herbicidal activity against Cyperus serotinus at 50 g a.i./a measured after 3 weeks	Cyperus serotinus	80.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides at 50 g a.i./a measured after 3 weeks	Schoenoplectiella juncoides	100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 50 g a.i./a measured after 2 weeks	Echinochloa crus-galli	70.0 %
Herbicidal activity against Schoenoplectiella juncoides at 50 g a.i./a applied at one-leaf stage by foliar application measured after 3 weeks	Schoenoplectiella juncoides	20.0 %
Herbicidal activity against Oryza sativa (rice) at 50 g a.i./a applied at one-leaf stage by foliar application measured after 3 weeks	Oryza sativa	99.0 %
Inhibition of Eleusine indica seed germination at 50 ppm after 5 days relative to control	Eleusine indica	32.0 %
Inhibition of Eleusine indica seed germination at 100 ppm after 5 days relative to control	Eleusine indica	34.0 %
Inhibition of Eleusine indica germination at 300 ppm after 5 days relative to control	Eleusine indica	40.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 50 ppm after 5 days relative to control	Lactuca sativa	43.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 100 ppm after 5 days relative to control	Lactuca sativa	41.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 300 ppm after 5 days relative to control	Lactuca sativa	47.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287372
PubChem	76327374

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).