GW409544 - Moligand™ , Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ, CAS No.258345-41-4, Agonist of Peroxisome proliferator-activated receptor-α;Agonist of Peroxisome proliferator-activated receptor-γ

CAS: 258345-41-4 Cat. No.: G610767 PubChem CID: 446642

GRADE & PURITY Moligand™

Synonyms

L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propen-1-yl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- | L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- | (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)et

Storage

Room temperature

Specifications

Sinónimos

L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propen-1-yl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- | L-Tyrosine, N-((1Z)-1-methyl-3-oxo-3-phenyl-1-propenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- | (2S)-3-[4-[2-(5-methyl-2-phenyl-1, 3-oxazol-4-yl)et

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

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

Nombres e identificadores

• Sonrisas canónicas: C/C(=C/C(=O)c1ccccc1)/N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
• IUPAC Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid
• InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
• INCHI: 1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
• Isómeros SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N/C(=C\C(=O)C4=CC=CC=C4)/C
• PubChem CID: 446642

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Phenyl-1,3-oxazoles Amphetamines and derivatives L-alpha-amino acids 2,4,5-trisubstituted oxazoles Phenoxy compounds Phenol ethers Aryl ketones Benzoyl derivatives Alkyl aryl ethers Aralkylamines Vinylogous amides Acryloyl compounds Enones Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Enamines Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Phenyl-1,3-oxazole - L-alpha-amino acid - Amphetamine or derivatives - Alpha-amino acid - Phenol ether - 2,4,5-trisubstituted 1,3-oxazole - Aryl ketone - Benzoyl - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Oxazole - Vinylogous amide - Alpha,beta-unsaturated ketone - Heteroaromatic compound - Enone - Acryloyl-group - Ketone - Amino acid - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Enamine - Secondary amine - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Carbonyl group - Organic oxide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: monocarboxylic acid

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

Objetivos asociados (humanos)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (6 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 (6 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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 510.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 510.215 Da
• Monoisotopic Mass: 510.215 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 781.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1