DIPHENADIONE


Synonyms	Diphenadione Diphenylacetylindandione
UNII	54CA01C6JX
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	JYGLAHSAISAEAL-UHFFFAOYSA-N
Smiles	O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O
InChI	InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H16O3
Molecular Weight	340.37
AlogP	4.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	51.21
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean duration to death using 0.005% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	12.0 day
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as proportion of bait consumed using 0.005% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	0.35 %
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as proportion of bait consumed using 0.005% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	0.3 %
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean bait consumed using 0.005% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	106.2 g
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean bait consumed using 0.005% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	92.6 g
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent body weight using 0.005% compound pellets bait by 7 day multiple-choice feeding trail method (Rvb = 1.44 kg)	Cricetomys gambianus	1.47 Kg
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent body weight using 0.005% compound blocks bait by 7 day multiple-choice feeding trail method (Rvb = 1.44 kg)	Cricetomys gambianus	1.5 Kg
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent mortality using 0.005% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	0.0 %
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent mortality using 0.005% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	17.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1413199
FDA SRS	54CA01C6JX
SureChEMBL	SCHEMBL43891

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).