VU 0285683 - Moligand™, ≥98%(HPLC) , Allosteric modulator of mGlu 5 receptor, CAS No.327056-22-4, Allosteric modulator of mGlu 5 receptor

CAS: 327056-22-4 Cat. No.: V287791 Fórmula: C₁₄H₇FN₄O Peso molecular: 266.23 PubChem CID: 9816778

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

3-Fluoro-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-benzonitrile | 3-fluoro-5-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)benzonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

3-Fluoro-5-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-benzonitrile | 3-fluoro-5-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)benzonitrile

Especificações e pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Negative allosteric modulator of mGlu5receptors. Displays high affinity for the MPEP binding site; acts as a full antagonist and blocks the glutamate response to mGlu5(IC50= 24.4 nM). Selective for mGlu5over mGlu1, mGlu3and mGlu4. Exhibits anxiolytic acti

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ALLOSTERIC MODULATOR

Mecanismo de ação

Allosteric modulator of mGlu 5 receptor

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 488196325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196325
• Sorrisos canónicos: C1=CC=NC(=C1)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F
• IUPAC Name: 3-fluoro-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
• InChIKey: GELAFISMURFRCA-UHFFFAOYSA-N
• INCHI: 1S/C14H7FN4O/c15-11-6-9(8-16)5-10(7-11)14-18-13(19-20-14)12-3-1-2-4-17-12/h1-7H
• SMILES isoméricas: C1=CC=NC(=C1)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F
• PubChem CID: 9816778
• Peso molecular: 266.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzonitriles Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Oxacycle - Azacycle - Carbonitrile - Nitrile - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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

Alvos associados (humanos)

GRM5 Tchem Metabotropic glutamate receptor 5 (3 Activities)

Discover Target: GRM5

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 13.31, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 6.66, Max Conc. mM: 25
• Peso molecular: 266.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 266.06 Da
• Monoisotopic Mass: 266.06 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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