Epanolol - Moligand™, ≥98% , CAS No.86880-51-5

CAS: 86880-51-5 Cat. No.: I694396 Molecular Weight: 369.41 PubChem CID: 72014

GRADE & PURITY Moligand™, ≥98%

Synonyms

Visacor | ICI141292

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Epanolol (Visacor; ICI141292) is a potent β-adrenoceptor partial agonist with a greater affinity for β1- than β2-adrenoceptors.

Specifications

Synonyms

Visacor | ICI141292

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O
• IUPAC Name: N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-(4-hydroxyphenyl)acetamide
• InChIKey: YARKMNAWFIMDKV-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
• Isomeric SMILES: C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O
• PubChem CID: 72014
• Molecular Weight: 369.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Nitriles Dialkylamines Carboximidic acids Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Carboximidic acid - Carboximidic acid derivative - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: acetamides

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)

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 369.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 369.169 Da
• Monoisotopic Mass: 369.169 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1