DIAZOXON


UNII	9FX08D2L1U
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	VBLJFQYCTRKKKF-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
InChI	InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H21N2O4P
Molecular Weight	288.28
AlogP	2.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	80.35
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate	Laodelphax striatella	1.1
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate	Laodelphax striatella	2.4
Inhibition of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method	Laodelphax striatella	190.0 nM
Inhibition of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method	Laodelphax striatella	400.0 nM
Inhibition of acetylcholinesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method	Laodelphax striatella	170.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1901616
FDA SRS	9FX08D2L1U
PubChem	13754
SureChEMBL	SCHEMBL1525811

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).