NS 9283 - Moligand™, ≥99%(HPLC) , Allosteric modulator of nicotinic acetylcholine receptor α4 subunit, CAS No.913830-15-6, Allosteric modulator of nicotinic acetylcholine receptor α4 subunit

CAS: 913830-15-6 Cat. No.: N288399 Fórmula: C₁₄H₈N₄O Peso molecular: 248.24

GRAU & PUREZA Moligand™, ≥99%(HPLC)

Synonyms

3-[3-(3-Pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

3-[3-(3-Pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

Especificações e pureza

Moligand™, ≥99%(HPLC)

Mecanismos bioquímicos e fisiológicos

Positive allosteric modulator ofα4β2 receptor; increases the potency of Ach-evoked currents ~60 fold without effecting the maximum efficacy (HEK293-hα4β2 cells). Reduces the rate of recovery from desensitization and slows the rate of deactivation. Display

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 nicotinic acetylcholine receptor α4 subunit

Pureza

≥99%(HPLC)

Nomes e identificadores

Pubchem Sid

504766872

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766872

Sorrisos canónicos

C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N

IUPAC Name

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile

InChIKey

HGFXDSQLRSWUBO-UHFFFAOYSA-N

INCHI

1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H

SMILES isoméricas

C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N

Peso molecular

248.24

Reaxy-Rn

11829850

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11829850&ln=

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 Pyridines and derivatives Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzonitrile - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organic oxygen 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)

CHRNA4 Tclin Neuronal acetylcholine receptor subunit alpha-4 (0 Activities)

Discover Target: CHRNA4

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

U2OS (164939 Activities)

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

CHRNB2 Tclin Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (114 Activities)

Discover Target: CHRNB2

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

CHRNB2 Tclin Nicotinic acetylcholine receptor alpha3/beta2/alpha5 (2 Activities)

Discover Target: CHRNB2

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

CHRNB4 Tclin Nicotinic acetylcholine receptor alpha3/beta4/alpha5 (3 Activities)

Discover Target: CHRNB4

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

HEK-293T (167025 Activities)

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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: 12.41, Max Conc. mM: 50; Solvent:1eq. HCl, Max Conc. mg/mL: 4.96, Max Conc. mM: 20
• Peso molecular: 248.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 248.07 Da
• Monoisotopic Mass: 248.07 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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