WQ 1 - ≥98%(HPLC) , CAS No.1204401-49-9

CAS: 1204401-49-9 Cat. No.: W286870 Fórmula: C₂₁H₂₃N0S Peso molecular: 337.48 PubChem CID: 45487212

GRADE & PURITY ≥98%(HPLC)

Synonyms

TC WQ 1, TC Sigma1 | 2,3-Dihidro-2-[1-(fenilmetil)-4-piperidinil]-4H-1-benzotiopiran-4-ona

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

TC WQ 1, TC Sigma1 | 2,3-Dihidro-2-[1-(fenilmetil)-4-piperidinil]-4H-1-benzotiopiran-4-ona

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Antagonista selectivo y de alta afinidad del receptor σ1 (los valores pK son 10,28-10,85, 5,81-6,53 y 5,80 en σ1, σ2 y DAT). Presenta una relación de selectividad σ1/σ2 de 29512. Bloquea selectivamente los atracones sin inhibir de forma general la ingesta

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

504770598

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770598

Sonrisas canónicas

C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4

IUPAC Name

2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one

InChIKey

XWMHOCDNGHEUMF-UHFFFAOYSA-N

INCHI

1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2

Isómeros SMILES

C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4

PubChem CID

45487212

Peso molecular

337.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Thiochromanes 1-benzothiopyrans Phenylmethylamines Benzylamines Aryl alkyl ketones Aralkylamines Alkylarylthioethers Vinylogous thioesters Thiopyrans Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Thiochromane - 1-benzothiopyran - Benzothiopyran - Phenylmethylamine - Aryl thioether - Benzylamine - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Aralkylamine - Vinylogous thioester - Benzenoid - Thiopyran - Monocyclic benzene moiety - Tertiary aliphatic amine - Ketone - Tertiary amine - Azacycle - Thioether - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Objetivos asociados (humanos)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

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

MCF7 (126967 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 16.87, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 3.37, Max Conc. mM: 10
• Peso molecular: 337.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 337.15 Da
• Monoisotopic Mass: 337.15 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1