L-748,337 - Moligand™, ≥98%(HPLC) , Antagonist of β 3-adrenoceptor, CAS No.244192-94-7, Antagonist of β 3-adrenoceptor

CAS: 244192-94-7 Cat. No.: L287872 Molecular Weight: 497.61

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BDBM50462277 | N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide | L 748,337 | Q27078421 | SCHEMBL3690145 | N-[[3-[(2S)-2-hydroxy-3-[2-[4-(phenylsulfonylamino)phenyl]ethylamino]propoxy]phenyl]methyl]acetam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BDBM50462277 | N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide | L 748, 337 | Q27078421 | SCHEMBL3690145 | N-[[3-[(2S)-2-hydroxy-3-[2-[4-(phenylsulfonylamino)phenyl]ethylamino]propoxy]phenyl]methyl]acetam

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Competitiveβ3-adrenoceptor antagonist that displays selectivity overβ1andβ2receptors (Kivalues are 4.0, 204 and 390 nM forβ3-, β2- andβ1-adrenoceptors respectively). Inhibits cAMP accumulation in response to isoproterenol (IC50= 6 nM). Reduces iNOS express

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

ANTAGONIST

Mechanism of action

Antagonist of β 3-adrenoceptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(=O)NCC1=CC(=CC=C1)OCC(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)O
• IUPAC Name: N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide
• InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
• INCHI: 1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1
• Isomeric SMILES: CC(=O)NCC1=CC(=CC=C1)OC[C@H](CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)O
• Molecular Weight: 497.61
• Reaxy-Rn: 31292306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31292306&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Phenethylamines Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Aralkylamines Organosulfonamides Acetamides Aminosulfonyl compounds Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Secondary carboxylic acid amides Dialkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Phenethylamine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Organosulfonic acid amide - Acetamide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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)

ADRB3 Tclin Beta-3 adrenergic receptor (2 Activities)

Discover Target: ADRB3

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)

Discover Target: ADRB3

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: 49.76, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4.98, Max Conc. mM: 10
• Sensitivity: Moisture sensitive
• Molecular Weight: 497.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 497.198 Da
• Monoisotopic Mass: 497.198 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1