8-(2-ETHYL-4,6-DIMETHYLPHENYL)DIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-DIONE


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	XNKZTYGPAYLHML-UHFFFAOYSA-N
Smiles	CCc1cc(C)cc(C)c1C2C(=O)N3CCOCCN3C2=O
InChI	InChI=1S/C17H22N2O3/c1-4-13-10-11(2)9-12(3)14(13)15-16(20)18-5-7-22-8-6-19(18)17(15)21/h9-10,15H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H22N2O3
Molecular Weight	302.37
AlogP	2.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	49.85
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Setaria faberi	60.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Lolium perenne	60.0 %
Herbicidal activity against Avena fatua assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Avena fatua	80.0 %
Herbicidal activity against Alopecurus myosuroides assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Alopecurus myosuroides	60.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Triticum aestivum	20.0 %
Herbicidal activity against Hordeum vulgare (barley) assessed as weed control at 30 g/ha under greenhouse measured after 21 days by post-emergence test	Hordeum vulgare	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287486
PubChem	59055743

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).