DOFETILIDE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C01BD04
UNII R4Z9X1N2ND
EPA CompTox DTXSID5046433

Structure

InChI Key IXTMWRCNAAVVAI-UHFFFAOYSA-N
Smiles CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChI
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27N3O5S2
Molecular Weight 441.58
AlogP 1.98
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 104.81
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
HERG blocker BLOCKER DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 4.1-630.96 - 6.4-7.7 80
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 1-19.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 92
Cricetulus griseus
- 125.89-630.96 - - -
Homo sapiens
- 4.1-200 - 6.4-7.7 1-80

Target Conservation

Protein: HERG
Description: Potassium voltage-gated channel subfamily H member 2
Organism : Homo sapiens
Q12809 ENSG00000055118

Cross References

Resources Reference
ChEBI 4681
ChEMBL CHEMBL473
DrugBank DB00204
DrugCentral 942
FDA SRS R4Z9X1N2ND
Human Metabolome Database HMDB0014349
Guide to Pharmacology 2604
KEGG C07751
PharmGKB PA449389
PubChem 71329
SureChEMBL SCHEMBL16135
ZINC ZINC000000596731
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