AD-5061 - Moligand™ , Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.A607406, Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: A607406 Cat. No.: A607406 PubChem CID: 9953271

GRADE & PURITY Moligand™

Synonyms

AD 5061;AD 7057;AD-7057;AD5061;AD7057

Storage

Room temperature

Specifications

Synonymes

AD 5061;AD 7057;AD-7057;AD5061;AD7057

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

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

Noms et identifiants

• Sourires canoniques: O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
• IUPAC Name: 5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
• InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
• INCHI: 1S/C22H20N2O4S/c1-14-18(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-19-20(25)24-22(26)29-19/h2-10,19H,11-13H2,1H3,(H,24,25,26)
• Isomères SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4
• PubChem CID: 9953271

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Phenoxy compounds Phenol ethers 2,4,5-trisubstituted oxazoles Thiazolidinediones Alkyl aryl ethers Heteroaromatic compounds Dicarboximides Thiocarbamic acid derivatives Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,4,5-trisubstituted 1,3-oxazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Thiazolidinedione - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Heteroaromatic compound - Thiazolidine - Thiocarbamic acid derivative - Ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic 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

Cibles associées (humaines)

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 (5 Activities)

Discover Target: PPARG

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

Propriétés chimiques et physiques

• Poids moléculaire: 408.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 408.114 Da
• Monoisotopic Mass: 408.114 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 575.000
• 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