AH 11110 hydrochloride - Moligand™, ≥98%(HPLC) , Antagonist of α 1B-adrenoceptor, CAS No.179388-65-9, Antagonist of α 1B-adrenoceptor

CAS: 179388-65-9 Cat. No.: A288174 Molecular Weight: 374.91

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AH 11110 HYDROCHLORIDE | Q27074354 | AH11110 | AH-11110 | SR-01000597846-1 | 4-imino-1-(2-phenylphenoxy)-4-piperidin-1-ylbutan-2-ol;hydrochloride | 1-Piperidinepropanol, alpha-[([1,1'-biphenyl]-2-yloxy)methyl]-gamma-imino-, hydrochloride (1:1) | AH 11110,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AH 11110 HYDROCHLORIDE | Q27074354 | AH11110 | AH-11110 | SR-01000597846-1 | 4-imino-1-(2-phenylphenoxy)-4-piperidin-1-ylbutan-2-ol;hydrochloride | 1-Piperidinepropanol, alpha-[([1, 1'-biphenyl]-2-yloxy)methyl]-gamma-imino-, hydrochloride (1:1) | AH 11110,

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

A subtype-selective ligand for theα1B-adrenoceptor. The pKivalues for binding to rat fibroblast cell membranes expressingα1B(hamster), α1A(bovine) andα1D(rat) are 7.1, 5.59, and 5.68 respectively. Appears to be non-selective betweenα1subtypes andα2receptor

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of α 1B-adrenoceptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=N)CC(COC2=CC=CC=C2C3=CC=CC=C3)O.Cl
• IUPAC Name: 4-imino-1-(2-phenylphenoxy)-4-piperidin-1-ylbutan-2-ol;hydrochloride
• InChIKey: WWHGFIXWBLHHQB-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O2.ClH/c22-21(23-13-7-2-8-14-23)15-18(24)16-25-20-12-6-5-11-19(20)17-9-3-1-4-10-17;/h1,3-6,9-12,18,22,24H,2,7-8,13-16H2;1H
• Isomeric SMILES: C1CCN(CC1)C(=N)CC(COC2=CC=CC=C2C3=CC=CC=C3)O.Cl
• Molecular Weight: 374.91
• Reaxy-Rn: 10500095
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10500095&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Secondary alcohols Carboximidamides Carboxamidines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Secondary alcohol - Amidine - Carboxylic acid amidine - Ether - Azacycle - Carboximidamide - Organoheterocyclic compound - Organonitrogen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

ADRA1B Tclin Alpha-1B adrenergic receptor (1 Activities)

Discover Target: ADRA1B

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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 25
• Molecular Weight: 374.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 374.176 Da
• Monoisotopic Mass: 374.176 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 403.000
• 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: 2

XLogP3