solabegron - Moligand™, ≥98% , Beta-3 adrenergic receptor agonist, CAS No.252920-94-8, Beta-3 adrenergic receptor agonist

CAS: 252920-94-8 Cat. No.: S613652 Molecular Weight: 410.89 PubChem CID: 9887812

GRADE & PURITY Moligand™, ≥98%

Synonyms

Solabegron | Solabegron (hydrochloride) | (R)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1,1'-biphenyl)-3-carboxylic acid | AKOS016003955 | HY-19436 | (R)-3'-((2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-[1,1'-biphenyl]-3-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Solabegron (GW 427353) is a selective β3-adrenergic receptor agonist, stimulating cAMP accumulation in Chinese hamster ovary cells expressing the human β3-AR, with an EC50 value of 22 nM. Solabegron (GW 427353) is being developed for the treatment of overactive bladder and irritable bowel syndrome.

Specifications

Synonyms

Solabegron | Solabegron (hydrochloride) | (R)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1, 1'-biphenyl)-3-carboxylic acid | AKOS016003955 | HY-19436 | (R)-3'-((2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-[1, 1'-biphenyl]-3-

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, 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

Mechanism of action

Beta-3 adrenergic receptor agonist

Purity

≥98%

Product Properties

• ALogP: 1.8

Names and Identifiers

• Canonical Smiles: Clc1cccc(c1)[C@H](CNCCNc1cccc(c1)c1cccc(c1)C(=O)O)O
• IUPAC Name: 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
• InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
• INCHI: 1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O
• PubChem CID: 9887812
• Molecular Weight: 410.89

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: Benzoic acids Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Secondary alcohols 1,2-aminoalcohols Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Aromatic alcohols Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl chloride - Aryl halide - Amino acid - Amino acid or derivatives - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organochloride - Aromatic alcohol - Alcohol - Organohalogen compound - Aromatic homomonocyclic 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)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

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

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)

ADRB1 Tclin Beta-1 adrenergic receptor (1 Activities)

Discover Target: ADRB1

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

ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB3 (200 Activities)

Discover Target: ADRB1

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

ADRB2 Tclin Beta-2 adrenergic receptor and beta-3 adrenergic receptor (173 Activities)

Discover Target: ADRB2

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 410.900 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 410.14 Da
• Monoisotopic Mass: 410.14 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 507.000
• 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