IBUTILIDE FUMARATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII 9L5X4M5L6I
EPA CompTox DTXSID8048652

Structure

InChI Key PCIOHQNIRPWFMV-WXXKFALUSA-N
Smiles CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H76N4O10S2
Molecular Weight 885.24
AlogP 4.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 69.64
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
HERG blocker BLOCKER PubMed DailyMed Wikipedia

Target Conservation

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

Cross References

Resources Reference
ChEBI 5857
ChEMBL CHEMBL2355456
FDA SRS 9L5X4M5L6I
Guide to Pharmacology 7200
KEGG C07753
PubChem 5281065
SureChEMBL SCHEMBL42073
CONTENTS