8-(2,6-DIETHYL-4-METHYLPHENYL)-9-OXO-2,4,5,9-TETRAHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPIN-7-YL HEPTANE-1-SULFONATE


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	NYGLGAYWQIAAAG-UHFFFAOYSA-N
Smiles	CCCCCCCS(=O)(=O)OC1=C(C(=O)N2CCOCCN12)c3c(CC)cc(C)cc3CC
InChI	InChI=1S/C25H38N2O5S/c1-5-8-9-10-11-16-33(29,30)32-25-23(24(28)26-12-14-31-15-13-27(25)26)22-20(6-2)17-19(4)18-21(22)7-3/h17-18H,5-16H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H38N2O5S
Molecular Weight	478.64
AlogP	5.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	84.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant	Setaria faberi	90.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant	Lolium perenne	100.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant	Alopecurus myosuroides	80.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant	Avena fatua	100.0 %
Phytotoxicity against Triticum aestivum (wheat) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant	Triticum aestivum	20.0 %
Phytotoxicity against Hordeum vulgare (barley) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant	Hordeum vulgare	0.0 %
Half life of hydrolysis at pH 7 at 50 degC	None	3.0 hr

Cross References

Resources	Reference
ChEMBL	CHEMBL2270368

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).