DRONEDARONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C01BD07
UNII JQZ1L091Y2
EPA CompTox DTXSID3048653

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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 316.23 - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 400 - - -
Homo sapiens
- 316.23 - - -

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
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