TAK-041 - Moligand™, ≥98% , Agonist of GPR139, CAS No.1929519-13-0, Agonist of GPR139

CAS: 1929519-13-0 Cat. No.: T614307 Peso molecular: 392.33

GRADE & PURITY Moligand™, ≥98%

Synonyms

(S)-2-(4-Oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide | Zelatriazin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Zelatriazin (TAK-041; NBI-1065846) is a potent and selective GPR139 agonist with an EC50 of 22 nM. Zelatriazin has the potential for the research of negative symptoms associated with schizophrenia. 

Specifications

Sinónimos

(S)-2-(4-Oxobenzo[d][1, 2, 3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide | Zelatriazin

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of GPR139

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
• IUPAC Name: 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• InChIKey: JZGLECLGVQRPPI-NSHDSACASA-N
• INCHI: 1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
• Isómeros SMILES: C[C@@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
• Términos de entrada MeSH: 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-((1S)-1-(4-(trifluoromethoxy)phenyl)ethyl)acetamide;TAK-041;TAK041
• Peso molecular: 392.33

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzo-1,2,3-triazines Phenoxy compounds Phenol ethers 1,2,3-triazines Heteroaromatic compounds Trihalomethanes Lactams Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - 1,2,3-triazine - Benzenoid - Triazine - Monocyclic benzene moiety - Heteroaromatic compound - Trihalomethane - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Objetivos asociados (humanos)

GPR139 Tchem Probable G-protein coupled receptor 139 (3 Activities)

Discover Target: GPR139

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

GPR139 Tchem Probable G-protein coupled receptor 139 (972 Activities)

Discover Target: GPR139

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

Objetivos asociados (no humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 392.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 392.11 Da
• Monoisotopic Mass: 392.11 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 605.000
• 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