VU 0424465 - Moligand™, ≥98%(HPLC) , Agonist of mGlu 5 receptor;Allosteric modulator of mGlu 5 receptor, CAS No.1428630-85-6, Agonist of mGlu 5 receptor;Allosteric modulator of mGlu 5 receptor

CAS: 1428630-85-6 Cat. No.: V286883 Peso molecular: 326.37 PubChem CID: 53384864

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

5-[2-(2-(3-Fluorophenyl)ethynyl]-N-[(1R)-2-hydroxy-1,2-dimethylpropyl]-2-pyridinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-[2-(2-(3-Fluorophenyl)ethynyl]-N-[(1R)-2-hydroxy-1, 2-dimethylpropyl]-2-pyridinecarboxamide

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent mGlu5positive allosteric modulator (EC50= 1.5 nM) and agonist (EC50= 171 nM; maximum effect is 65% that of glutamate). Binds allosteric site with high affinity (Ki= 11.8 nM). Increases maximum response to glutamate by 30%. Exhibits bias towards sig

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, ALLOSTERIC MODULATOR

Mecanismo de acción

Agonist of mGlu 5 receptor;Allosteric modulator of mGlu 5 receptor

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F
• IUPAC Name: 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide
• InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
• INCHI: 1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1
• Isómeros SMILES: C[C@H](C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F
• PubChem CID: 53384864
• Términos de entrada MeSH: 5-((3-fluorophenyl)ethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)picolinamide;ML273 compound;VU0424465
• Peso molecular: 326.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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)

GRM5 Tchem Metabotropic glutamate receptor 5 (2 Activities)

Discover Target: GRM5

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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

Objetivos asociados (no humanos)

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

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 32.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 32.64, Max Conc. mM: 100
• Peso molecular: 326.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 326.143 Da
• Monoisotopic Mass: 326.143 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 508.000
• 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