Entacapone-d10 - ≥98% , CAS No.1185241-19-3

CAS: 1185241-19-3 Cat. No.: E649682 Molecular Weight: 315.35

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Entacapone-d 10 is the deuterium labeled Entacapone. Entacapone is a potent, reversible, peripherally acting and orally active catechol-O-methyltransferase (COMT) inhibitor. Entacapone inhibits COMT from rat brain, erythrocytes and liver with IC50 values of 10 nM, 20 nM, and 160 nM, respectively. Entacapone is selective for COMT over other catecholamine metabolizing enzymes, including MAO-A , MAO-B , phenolsulphotransferase M (PST-M) and PST-P (IC50s>50 µM). Entacapone can be used for the research of Parkinson's disease.Entacapone serves as a inhibitor of FTO demethylation with an IC50 of 3.5 μM, can be used for the research of metabolic disorders.

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.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Entacapone-d 10 is the deuterium labeled Entacapone. Entacapone is a potent, reversible, peripherally acting and orally active catechol-O-methyltransferase (COMT) inhibitor. Entacapone inhibits COMT from rat brain, erythrocytes and liver with IC50 values

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
• IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
• InChIKey: JRURYQJSLYLRLN-YFIMXNTNSA-N
• INCHI: 1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+/i1D3,2D3,3D2,4D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])N(C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N)C([2H])([2H])C([2H])([2H])[2H]
• Molecular Weight: 315.35
• Reaxy-Rn: 14523938
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14523938&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: Nitrophenols Nitrobenzenes Catechols Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Organic oxoazanium compounds Nitriles Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxycinnamic acid or derivatives - Nitrophenol - Nitrobenzene - Catechol - Nitroaromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Organic nitro compound - Carboxamide group - C-nitro compound - Amino acid or derivatives - Tertiary amine - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organic salt - Hydrocarbon derivative - Amine - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
• 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