Aleglitazar - Moligand™, ≥98% , Peroxisome proliferator-activated receptor gamma agonist, CAS No.475479-34-6, Peroxisome proliferator-activated receptor gamma agonist

CAS: 475479-34-6 Cat. No.: A126806 Molecular Weight: 437.51

GRADE & PURITY Moligand™, ≥98%

Synonyms

DB08915 | RO7 | SMR000024554 | BDBM50277897 | DTXSID70197193 | R 1439 | BENZO(B)THIOPHENE-7-PROPANOIC ACID, .ALPHA.-METHOXY-4-(2-(5-METHYL-2-PHENYL-4-OXAZOLYL)ETHOXY)-, (.ALPHA.S)- | D08845 | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Aleglitazar (R1439) is a potent dual PPARα/γ agonist, with IC50s of 38 nM and 19 nM for human PPARa and PPARγ, respectively. Aleglitazar can be used for the research of type II diabetes。

Specifications

Synonyms

DB08915 | RO7 | SMR000024554 | BDBM50277897 | DTXSID70197193 | R 1439 | BENZO(B)THIOPHENE-7-PROPANOIC ACID, .ALPHA.-METHOXY-4-(2-(5-METHYL-2-PHENYL-4-OXAZOLYL)ETHOXY)-, (.ALPHA.S)- | D08845 | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1, 3-oxazol-4-yl)ethox

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Aleglitazar (R1439) is a dual peroxisome proliferator-activated receptor (PPAR) agonist, with affinity to PPARα and PPARγ. Aleglitazar is being developed for the treatment of type II diabetes; It is currently in phase III clin

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

Peroxisome proliferator-activated receptor gamma agonist

Purity

≥98%

Product Properties

• ALogP: 5.1

Names and Identifiers

• Canonical Smiles: CC1=C(CCOC2=CC=C(C[C@@H](C(O)=O)OC)C3=C2C=CS3)N=C(C4=CC=CC=C4)O1
• IUPAC Name: (2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid
• InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
• INCHI: 1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
• Isomeric SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)C[C@@H](C(=O)O)OC
• Molecular Weight: 437.51
• Reaxy-Rn: 11748724
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11748724&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 Alkyl aryl ethers Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzothiophene - 1-benzothiophene - 2,4,5-trisubstituted 1,3-oxazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Oxacycle - Azacycle - Carboxylic acid - Dialkyl ether - Monocarboxylic acid or derivatives - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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 (2 Activities)

Discover Target: PPARA

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

PPARD Tchem Peroxisome proliferator-activated receptor delta (1 Activities)

Discover Target: PPARD

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (2 Activities)

Discover Target: PPARG

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 437.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 437.13 Da
• Monoisotopic Mass: 437.13 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 586.000
• 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