Entacapone - Moligand™, ≥98% , Catechol O-methyltransferase inhibitor, CAS No.130929-57-6, Catechol O-methyltransferase inhibitor

CAS: 130929-57-6 Cat. No.: E125270 分子式: C₁₄H₁₅N₃O₅ 分子量: 305.29 EC番号: 603-449-6

グレード＆純度 Moligand™, ≥98%

Synonyms

(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide | 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide | (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

概要

Entacapone inhibits catechol-O-methyltransferase(COMT) with IC50 of 151 nM.
A peripherally acting inhibitor of catechol-O-methyl transferase.

Entacapone has been used in high-performance bioaffinity chromatography.

仕様

同義語

(2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide | 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide | (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent catecholO-methyltransferase (COMT) inhibitor (IC50values are 14.3, 20.1 and 73.3 nM for rat liver soluble COMT, total COMT and membrane-bound COMT respectively). Increases bioavailability of levodopa when given as an adjunct therapy for Parkinson's

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Catechol O-methyltransferase inhibitor

純度

≥98%

名前と識別子

パブケム・シド

488195229

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195229

カノニカル・スマイル

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-diethylprop-2-enamide

InChIKey

JRURYQJSLYLRLN-BJMVGYQFSA-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+

異性体SMILES

CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N

WGKドイツ

3

代替CAS番号

116314-67-1

分子量

305.29

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
    • 分類 Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: Nitrophenols Nitrobenzenes Nitroaromatic compounds Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxycinnamic acid or derivatives - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: 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: monocarboxylic acid amide - catechols - nitrile

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 30.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.05, Max Conc. mM: 10
• 感度: Air sensitive，Heat sensitive
• 融点（°C）: 162 °C
• 分子量: 305.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 305.101 Da
• Monoisotopic Mass: 305.101 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1