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 分子式: C₁₄H₇FN₄O 分子量: 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

同義語

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

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ALLOSTERIC MODULATOR

作用メカニズム

Allosteric modulator of mGlu 5 receptor

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488196325
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488196325
• カノニカル・スマイル: 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
• 異性体SMILES: C1=CC=NC(=C1)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F
• PubChem CID: 9816778
• 分子量: 266.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 13.31, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 6.66, Max Conc. mM: 25
• 分子量: 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