Donepezil-d7hydrochloride , CAS No.1261394-20-0

CAS: 1261394-20-0 Cat. No.: D646481 Molecular Weight: 423

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Donepezil-d 7 (hydrochloride) is the deuterium labeled Donepezil. Donepezil (E2020 free base) is a specific and potent AChE inhibitor with IC50s of 8.12 nM and 11.6 nM for bovine AChE and human AChE , respectively.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Biochemical and Physiological Mechanisms

Donepezil-d 7 (hydrochloride) is the deuterium labeled Donepezil. Donepezil (E2020 free base) is a specific and potent AChE inhibitor with IC50s of 8.12 nM and 11.6 nM for bovine AChE and human AChE , respectively.

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl
• IUPAC Name: 2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
• InChIKey: XWAIAVWHZJNZQQ-KABCIJOFSA-N
• INCHI: 1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/i3D,4D,5D,6D,7D,16D2
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])N2CCC(CC2)CC3CC4=CC(=C(C=C4C3=O)OC)OC)[2H])[2H].Cl
• Molecular Weight: 423
• Reaxy-Rn: 7062905
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7062905&ln=

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: Indanones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indanone - Indane - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ketone - Ether - Azacycle - Organic oxide - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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