BRODIFACOUM


Synonyms	Brodifacoum
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	VEUZZDOCACZPRY-UHFFFAOYSA-N
Smiles	OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
InChI	InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H23BrO3
Molecular Weight	523.42
AlogP	7.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	35.0

Assay Description	Organism	Bioactivity
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean duration to death using 0.0025% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	12.2 day
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as proportion of bait consumed using 0.0025% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	0.39 %
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean bait consumed using 0.0025% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	89.0 g
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent body weight using 0.0025% compound pellets bait by 7 day multiple-choice feeding trail method (Rvb = 1.44 kg)	Cricetomys gambianus	1.37 Kg
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent mortality using 0.0025% compound pellets bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL233451
PubChem	54680676
SureChEMBL	SCHEMBL435133

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).