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 Formule: C₁₉H₁₉FN₂O₂ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST, ALLOSTERIC MODULATOR

Mécanisme d'action

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

Pureté

≥98%(HPLC)

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: C[C@H](C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F
• PubChem CID: 53384864
• Termes d'entrée MeSH: 5-((3-fluorophenyl)ethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)picolinamide;ML273 compound;VU0424465
• Poids moléculaire: 326.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 32.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 32.64, Max Conc. mM: 100
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1428630-85-6, the molecular formula is C??H??FN?O?, and the molecular weight is 326.37 g/mol. InChIKey ZPKZAFDYFVJULO-CYBMUJFWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.