Edaglitazone - Moligand™, ≥95% , Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.213411-83-7, Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: 213411-83-7 Cat. No.: E287118 Molecular Weight: 464.56

GRADE & PURITY Moligand™, ≥95%

Synonyms

5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione | AKOS015842344 | (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione | 2,4-Thiazolidi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-[[4-[2-(5-methyl-2-phenyl-1, 3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1, 3-thiazolidine-2, 4-dione | AKOS015842344 | (5R)-5-({4-[2-(5-methyl-2-phenyl-1, 3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1, 3-thiazolidine-2, 4-dione | 2, 4-Thiazolidi

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Potent and selective PPARγagonist (EC50values are 35.6 and 1053 nM for PPARγand PPARαcofactor recruitment respectively. Enhances insulin sensitivity in obese, but not lean, rats. Antidiabetic and orally bioavailable.

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

Mechanism of action

Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)CC5C(=O)NC(=O)S5
• IUPAC Name: 5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
• InChIKey: HAAXAFNSRADSMK-UHFFFAOYSA-N
• INCHI: 1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
• Isomeric SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)CC5C(=O)NC(=O)S5
• Molecular Weight: 464.56
• Reaxy-Rn: 11736494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11736494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: 1-benzothiophenes 2,4,5-trisubstituted oxazoles Phenol ethers Thiazolidinediones Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Dicarboximides Thiophenes Thiocarbamic acid derivatives Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - 1-benzothiophene - Benzothiophene - 2,4,5-trisubstituted 1,3-oxazole - Phenol ether - Alkyl aryl ether - Thiazolidinedione - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Heteroaromatic compound - Thiazolidine - Thiophene - Thiocarbamic acid derivative - Oxacycle - Ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (1 Activities)

Discover Target: PPARA

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (1 Activities)

Discover Target: PPARG

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: None, Max Conc. mM: 100
• Sensitivity: Moisture Sensitive
• Molecular Weight: 464.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 464.086 Da
• Monoisotopic Mass: 464.086 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 689.000
• 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