DRONEDARONE


Trade Names	DRONEDARONE
Synonyms	Dronedarone SR-33589 SR33589
Status
Molecule Category	Free-form
ATC	C01BD07
UNII	JQZ1L091Y2
EPA CompTox	DTXSID3048653


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Smiles	CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChI	InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H44N2O5S
Molecular Weight	556.77
AlogP	7.05
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	88.85
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	39.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of human ERG	Homo sapiens	316.23 nM
Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes	Cavia porcellus	400.0 nM

Cross References

Resources	Reference
ChEBI	50659
ChEMBL	CHEMBL184412
DrugBank	DB04855
DrugCentral	4112
FDA SRS	JQZ1L091Y2
Guide to Pharmacology	7465
PubChem	208898
SureChEMBL	SCHEMBL110363
ZINC	ZINC000049933061

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).