8-(2-ETHYNYL-6-METHOXY-4-METHYLPHENYL)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	DTKAVPLAYBNOOC-UHFFFAOYSA-N
Smiles	COc1cc(C)cc(C#C)c1C2C(=O)N3CCOCCN3C2=O
InChI	InChI=1S/C17H18N2O4/c1-4-12-9-11(2)10-13(22-3)14(12)15-16(20)18-5-7-23-8-6-19(18)17(15)21/h1,9-10,15H,5-8H2,2-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H18N2O4
Molecular Weight	314.34
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	59.08
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

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	90.0 %
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	100.0 %
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	0.0 %
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	20.0 %
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	0.0 %
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	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287502
PubChem	76334638

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).