N2-(5-CHLORO-2-METHYLPHENYL)-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	UGXCUTWWUATBHJ-UHFFFAOYSA-N
Smiles	CC(C)CCNC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(Cl)ccc2C
InChI	InChI=1S/C20H25ClN4O2/c1-11(2)8-9-22-19(26)17-18(24-14(5)13(4)23-17)20(27)25-16-10-15(21)7-6-12(16)3/h6-7,10-11H,8-9H2,1-5H3,(H,22,26)(H,25,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H25ClN4O2
Molecular Weight	388.89
AlogP	3.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	83.97
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Veronica persica at 5000 g/ha after 2 weeks	Veronica persica	95.0 %
Herbicidal activity against Galium spurium var. echinospermon (Wally.) Hayek at 5000 g/ha after 2 weeks	Galium spurium	10.0 %
Herbicidal activity against Xanthium strumarium (cocklebur) 5000 g/ha after 2 weeks	Xanthium strumarium	30.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 5000 g/ha after 2 weeks	Abutilon theophrasti	95.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 5000 g/ha after 2 weeks	Echinochloa crus-galli	70.0 %
Herbicidal activity against Avena fatua at 5000 g/ha after 2 weeks	Avena fatua	30.0 %
Herbicidal activity against Glycine max (soybean) at 5000 g/ha after 2 weeks	Glycine max	10.0 %
Herbicidal activity against Triticum aestivum (wheat) at 5000 g/ha after 2 weeks	Triticum aestivum	10.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286629
PubChem	76323751

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).