CL 316243 disodium salt - ≥96% , CAS No.138908-40-4

CAS: 138908-40-4 Cat. No.: C288903 Molecular Weight: 465.8

GRADE & PURITY ≥96%

Synonyms

CL 316243 disodium | AKOS024456637 | sodium 5-((R)-2-((R)-2-(3-chlorophenyl)-2-hydroxyethylamino)propyl)benzo[d][1,3]dioxole-2,2-dicarboxylate | BTA-243 | CL316243 | CL-316243 | 2', 3'-dideoxy-3'-fluoroguanosine | CL-316243 sodium | 5-(2-((2-(3-CHLOROPHEN

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

CL 316,243 hydrate has been used:
as a β-agonists to inject mice and study its effect on the expression of mammalian major facilitator superfamily domain-containing protein (Mfsd2a)
as an adrenergic agonist to stimulate adrenergic response in order to study the metabolic activity of brown, beige and white adipose tissues in mice
as a β3-adrenergic agonist to inject mice for in vivo lipolytic challenge

Product description：

CL316243 is a highly potent selective β3-adrenoceptor agonist with a EC50 of 3 nM, but is an extremely poor to β1/2- receptors.CL316243 is a effective stimulant of adipocyte lipolysis and increases brown adipose tissue thermogenesis and metabolic rate. CL316243 has the potential for the treatment obesity, diabetes and urge urinary incontinence.

Specifications

Synonyms

CL 316243 disodium | AKOS024456637 | sodium 5-((R)-2-((R)-2-(3-chlorophenyl)-2-hydroxyethylamino)propyl)benzo[d][1, 3]dioxole-2, 2-dicarboxylate | BTA-243 | CL316243 | CL-316243 | 2', 3'-dideoxy-3'-fluoroguanosine | CL-316243 sodium | 5-(2-((2-(3-CHLOROPHEN

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

Potent and highly selectiveβ3-adrenoceptor agonist (EC50= 3 nM); > 10000-fold selective overβ1andβ2receptors. Increases brown adipose tissue thermogenesis and metabolic rate, and decreases blood insulin and glucose levels following oral administrationin v

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.

Action Type

AGONIST

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O.[Na+].[Na+]
• IUPAC Name: disodium;5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
• InChIKey: FUZBPOHHSBDTJQ-CFOQQKEYSA-L
• INCHI: 1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/t11-,15+;;/m1../s1
• Isomeric SMILES: C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](C3=CC(=CC=C3)Cl)O.[Na+].[Na+]
• Molecular Weight: 465.8
• Reaxy-Rn: 8464002
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8464002&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aralkylamines Ketals Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Secondary alcohols 1,2-aminoalcohols Amino acids Carboxylic acid salts Oxacyclic compounds Organic metal halides Carboxylic acids Dialkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic sodium salts Aromatic alcohols Organic zwitterions Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Halobenzene - Chlorobenzene - Ketal - Aralkylamine - Dicarboxylic acid or derivatives - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2-aminoalcohol - Amino acid or derivatives - Secondary alcohol - Carboxylic acid salt - Amino acid - Acetal - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic metal halide - Carboxylic acid - Oxacycle - Organic alkali metal salt - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Organic zwitterion - Carbonyl group - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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 (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

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 46.58, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 465.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 465.057 Da
• Monoisotopic Mass: 465.057 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3