Ibutilide (CED0007996)

Record Information

Version

1.0

Creation Date

2026-04-05 12:21:07 UTC

Update Date

2026-05-14 16:25:19 UTC

Accession Number

CHEM101313

Identification

Common Name

Ibutilide

Class

Small Molecule

Description

Ibutilide is an organic compound with the chemical formula C20H36N2O3S and an average molecular weight of 384.58 g/mol. Ibutilide belongs to the phenylbutylamines, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically within the antiarrhythmics of class I and III. The recorded route of exposure for this substance is intravenous. Ibutilide interacts with 10 recorded protein targets. These include the voltage-gated inwardly rectifying potassium channel KCNH6, for which it acts as an activator or inhibitor, as well as the voltage-dependent L-type calcium channel subunit beta-1 (CACNB1), the voltage-dependent calcium channel gamma-1 subunit (CACNG1), and the voltage-dependent calcium channel subunit alpha-2/delta-1 (CACNA2D1). Additionally, there are 6 other proteins identified as targets for this compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆N₂O₃S

Average Molecular Mass

384.580 g/mol

Monoisotopic Mass

384.245 g/mol

CAS Registry Number

122647-31-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCN(CC)CCC[C@@H](O)C1=CC=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m0/s1

InChI Key

ALOBUEHUHMBRLE-FQEVSTJZSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1829.0	Log mg/kg	[1000:3300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
285	Antiarrhythmics, class i and iii	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

2 pathways

Ibutilide Action Pathway

Ibutilide Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	3.19182
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	81.9752
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	56.4407
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	13.3901
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	356.861
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	424.2
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	13.7793
Click to view 3D structure	Beta-3 adrenergic receptor	P13945	Humans	Predicted (SEA)	75.9808
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	388.468
Click to view 3D structure	Beta-2 adrenergic receptor	P54833	Canis lupus familiaris	Predicted (SEA)	14.0129
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	8.87481
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3276.91
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1247.46
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	2581.01
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	1661.22
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	2618.54
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1657.18
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	772.654
Click to view 3D structure	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Q61586	Mus musculus	Predicted (SEA)	24.9896
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31750	Mouse	Predicted (SEA)	14.3243
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	776.312
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	2360.62
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	1016.56
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2293.44
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1414.99