Vernakalant Hydrochloride - 10mM in DMSO , Sodium channel protein type V alpha subunit blocker, CAS No.748810-28-8, Sodium channel protein type V alpha subunit blocker

CAS: 748810-28-8 Cat. No.: V425819 Molecular Weight: 385.93 EC Number: 639-943-3 PubChem CID: 9930048

GRADE & PURITY 10mM in DMSO

Synonyms

RSD1235 hydrochloride | 7G4J1ZD9UQ | Luteocrin | (3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol hydrochloride | HY-14183 | (3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride | AKOS0159127

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product Describtion:

Vernakalant hydrochloride is a mixed voltage- and frequency-dependent Na+ and atria-preferred K+ channel blocker. IC50 for block by Vernakalant of wild-type and mutant Kv1.5 channels Fractional block is 13.35±0.93 μM, 0.61±0.03 μM, and 1.63±0.09 μM for Kv1.5 channelwt, Kv1.5 channelI508F, Kv1.5 channelT479A, respectively.

Specifications

Synonyms

RSD1235 hydrochloride | 7G4J1ZD9UQ | Luteocrin | (3R)-1-[(1R, 2R)-2-[2-(3, 4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol hydrochloride | HY-14183 | (3R)-1-[(1R, 2R)-2-[2-(3, 4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride | AKOS0159127

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Vernakalant is a multiple ion channel blocker that exerts in vivo anti-fibrillatory (anti-arrhythmic) efficacy (ED50 = 1.5 μmol/kg/min iv. against ischemia-induced arrhythmias in rats) via atrial-selective Kv1.5 blockage (hKv1.5/rKv4.2/rKv4.3 IC50 = 13/38

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

BLOCKER

Mechanism of action

Sodium channel protein type V alpha subunit blocker

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCOC2CCCCC2N3CCC(C3)O)OC.Cl
• IUPAC Name: (3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
• InChIKey: JMHYCBFEEFHTMK-IIUXMCBISA-N
• INCHI: 1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1
• Isomeric SMILES: COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC.Cl
• PubChem CID: 9930048
• Molecular Weight: 385.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Cyclohexylamines Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Secondary alcohols 1,2-aminoalcohols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tyrosol derivative - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Cyclohexylamine - N-alkylpyrrolidine - Monocyclic benzene moiety - Pyrrolidine - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Hydrochloride - Organonitrogen compound - Organooxygen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNA5 Tclin Potassium voltage-gated channel subfamily A member 5 (2 Activities)

Discover Target: KCNA5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)

Discover Target: KCNA5

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

KCND2 Tclin Potassium voltage-gated channel subfamily D member 2 (12 Activities)

Discover Target: KCND2

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

• Molecular Weight: 385.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 385.202 Da
• Monoisotopic Mass: 385.202 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3