ragaglitazar - Moligand™ , Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.222834-30-2, Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: 222834-30-2 Cat. No.: R613088 PubChem CID: 447458

GRADE & PURITY Moligand™

Synonyms

GTPL2664 | 1nyx | HY-16421 | (-)-DRF-2725 | 2-Ethoxy-3-[4-(2-phenoxazin-10-yl-ethoxy)-phenyl]-propionic acid(-) DRF 2725 | Q27088511 | DRF | 2-Ethoxy-3-[4-(2-phenoxazin-10-yl-ethoxy)-phenyl]-propionic acid | DRF 2725; NN 622 | DRF2725 | DRF-2725 | (2S)-2-

Storage

Room temperature

Specifications

Synonyms

GTPL2664 | 1nyx | HY-16421 | (-)-DRF-2725 | 2-Ethoxy-3-[4-(2-phenoxazin-10-yl-ethoxy)-phenyl]-propionic acid(-) DRF 2725 | Q27088511 | DRF | 2-Ethoxy-3-[4-(2-phenoxazin-10-yl-ethoxy)-phenyl]-propionic acid | DRF 2725; NN 622 | DRF2725 | DRF-2725 | (2S)-2-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

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

Names and Identifiers

• Canonical Smiles: CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2
• IUPAC Name: (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
• InChIKey: WMUIIGVAWPWQAW-DEOSSOPVSA-N
• INCHI: 1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
• Isomeric SMILES: CCO[C@@H](CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3OC4=CC=CC=C42)C(=O)O
• PubChem CID: 447458

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Phenoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Phenoxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-substituted phenoxazines
• Alternative Parents: Alkyldiarylamines Phenylpropanoic acids Diarylethers Phenoxy compounds Phenol ethers Alkyl aryl ethers Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-substituted phenoxazine - Alkyldiarylamine - Diaryl ether - 3-phenylpropanoic-acid - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.
• 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 (3 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

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

• Molecular Weight: 419.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 419.173 Da
• Monoisotopic Mass: 419.173 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 542.000
• 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