Zatebradine hydrochloride - ≥97% , CAS No.91940-87-3

CAS: 91940-87-3 Cat. No.: Z287734 Molecular Weight: 493.04 PubChem CID: 3045335

GRADE & PURITY ≥97%

Synonyms

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one hydrochloride | NCGC00092334-01 | 3-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one hydroch

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

application：

Zatebradine hydrochloride has been used:

as an If blocker to study its effects on cardiomyocyte clusters (CMCs)

as a hyperpolarization-activated and cyclic nucleotide-gated (HCN) channel inhibitor to study its effects on viability of degenerating rod or cone photoreceptors in mice

as a bradycardiac agent to study its effects on tachycardia and elevated temperature in fish

Specifications

Synonyms

3-[3-[2-(3, 4-dimethoxyphenyl)ethyl-methylamino]propyl]-7, 8-dimethoxy-2, 5-dihydro-1H-3-benzazepin-4-one hydrochloride | NCGC00092334-01 | 3-[3-[[2-(3, 4-Dimethoxyphenyl)ethyl]methylamino]propyl]-1, 3, 4, 5-tetrahydro-7, 8-dimethoxy-2H-3-benzazepin-2-one hydroch

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Bradycardic agent that produces use-dependent inhibition of hyperpolarization-activated current If(HCN channel) in sinoatrial node cells (EC50= 480 nM) and Purkinje fibres. Displays negative chronotropic activity in isolated guinea pig atria (EC50of 13.4μ

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762376
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762376
• Canonical Smiles: CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC.Cl
• IUPAC Name: 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• InChIKey: ZRNKXJHEQKMWCH-UHFFFAOYSA-N
• INCHI: 1S/C26H36N2O5.ClH/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29;/h7-8,15-17H,6,9-14,18H2,1-5H3;1H
• Isomeric SMILES: CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC.Cl
• WGK Germany: 3
• PubChem CID: 3045335
• Molecular Weight: 493.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Dimethoxybenzenes Phenethylamines Phenoxy compounds Anisoles Alkyl aryl ethers Aralkylamines Azepines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Dimethoxybenzene - O-dimethoxybenzene - Phenethylamine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azepine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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)

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Cavia porcellus (23802 Activities)

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Felis catus (3858 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 49.3, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 493.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 492.239 Da
• Monoisotopic Mass: 492.239 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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