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 분자식: C₁₄H₇FN₄O 분자량: 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

동의어

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

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

Allosteric modulator of mGlu 5 receptor

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 488196325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196325
• 정식 스마일: 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
• 이성체 SMILES: C1=CC=NC(=C1)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F
• PubChem CID: 9816778
• 분자량: 266.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 13.31, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 6.66, Max Conc. mM: 25
• 분자량: 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