Ibutilide Fumarate - ≥97% , HERG blocker, CAS No.122647-32-9, HERG blocker

CAS: 122647-32-9 Cat. No.: E129551 Molecular Weight: 442.61 EC Number: 687-381-2 PubChem CID: 5281065

GRADE & PURITY ≥97%

Synonyms

DTXCID1028578 | IBUTILIDE FUMARATE (MART.) | SCHEMBL42073 | N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide hemifumarate | Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide),but-2-enedioicacid | NCGC00181771-0

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

A sodium channel protein inhibitor.

Specifications

Synonyms

DTXCID1028578 | IBUTILIDE FUMARATE (MART.) | SCHEMBL42073 | N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide hemifumarate | Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide), but-2-enedioicacid | NCGC00181771-0

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Class III antiarrhythmic. Blocks the rapid component of delayed rectifier K+current (IKr); also blocks hERG channels and L-type Ca2+channels. Shown to activate a slow inward Na+current in guinea pig ventricular cells. Used to terminate atrial fibrillation

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

BLOCKER

Mechanism of action

HERG blocker

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195223
• Canonical Smiles: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
• InChIKey: PCIOHQNIRPWFMV-WXXKFALUSA-N
• 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+
• Isomeric SMILES: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)O)\C(=O)O
• WGK Germany: 1
• PubChem CID: 5281065
• Molecular Weight: 442.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Sulfanilides Aralkylamines Unsaturated fatty acids Organosulfonamides Organic sulfonamides Dicarboxylic acids and derivatives Aminosulfonyl compounds Trialkylamines Secondary alcohols Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Phenylbutylamine - Sulfanilide - Aralkylamine - Dicarboxylic acid or derivatives - Organic sulfonic acid amide - Organosulfonic acid amide - Fatty acyl - Fatty acid - Unsaturated fatty acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Aromatic alcohol - Organopnictogen compound - Alcohol - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 44.26, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 44.26, Max Conc. mM: 100
• Sensitivity: moisture sensitive
• Molecular Weight: 885.200 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 30
• Exact Mass: 884.5 Da
• Monoisotopic Mass: 884.5 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

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