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

CAS: 1204401-49-9 Cat. No.: W286870 Molecular Weight: 337.48 PubChem CID: 45487212

GRADE & PURITY ≥98%(HPLC)

Synonyms

TC WQ 1, TC Sigma1 | 2,3-Dihydro-2-[1-(phenylmethyl)-4-piperidinyl]-4H-1-benzothiopyran-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

TC WQ 1, TC Sigma1 | 2, 3-Dihydro-2-[1-(phenylmethyl)-4-piperidinyl]-4H-1-benzothiopyran-4-one

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity and selective σ1 receptor antagonist (pKivalues are 10.28-10.85, 5.81-6.53 and 5.80 at σ1, σ2 and DAT). Displays σ1/σ2 selectivity ratio of 29512. Selectively blocks binge eating without a general inhibition of food intake in rats.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770598
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770598
• Canonical Smiles: 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
• Isomeric SMILES: C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4
• PubChem CID: 45487212
• Molecular Weight: 337.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 16.87, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 3.37, Max Conc. mM: 10
• Molecular Weight: 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