Serdexmethylphenidate chloride , Dopamine transporter inhibitor, CAS No.1996626-30-2, Dopamine transporter inhibitor

CAS: 1996626-30-2 Cat. No.: S671342 Molecular Weight: 536

Synonyms

Serdexmethylphenidate chloride | SERDEXMETHYLPHENIDATE CHLORIDE [ORANGE BOOK] | Pyridinium, 3-((((1S)-1-carboxy-2-hydroxyethyl)amino)carbonyl)-1-(((((2R)-2-((1R)-2-methoxy-2-oxo-1-phenylethyl)-1-piperidinyl)carbonyl)oxy)methyl)-, chloride (1:1) | Serdexme

Storage

Room temperature

Specifications

Synonyms

Serdexmethylphenidate chloride | SERDEXMETHYLPHENIDATE CHLORIDE [ORANGE BOOK] | Pyridinium, 3-((((1S)-1-carboxy-2-hydroxyethyl)amino)carbonyl)-1-(((((2R)-2-((1R)-2-methoxy-2-oxo-1-phenylethyl)-1-piperidinyl)carbonyl)oxy)methyl)-, chloride (1:1) | Serdexme

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Dopamine transporter inhibitor

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)NC(CO)C(=O)O)C3=CC=CC=C3.[Cl-]
• IUPAC Name: (2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid;chloride
• InChIKey: GONQEUJYYMYNMN-HWAJWLCKSA-N
• INCHI: 1S/C25H29N3O8.ClH/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32;/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32);1H/t19-,20+,21+;/m0./s1
• Isomeric SMILES: COC(=O)[C@@H]([C@H]1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)N[C@@H](CO)C(=O)O)C3=CC=CC=C3.[Cl-]
• Molecular Weight: 536
• Reaxy-Rn: 33161481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33161481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Serine and derivatives Piperidinecarboxylic acids Nicotinamides Methylpyridines Hydroxypyridines Fatty acid esters Beta hydroxy acids and derivatives N-acyl amines Dicarboxylic acids and derivatives Benzene and substituted derivatives Vinylogous amides Methyl esters Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Carboxylic acids Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Serine or derivatives - Pyridine carboxylic acid or derivatives - Piperidinecarboxylic acid - Nicotinamide - Methylpyridine - Hydroxypyridine - Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Benzenoid - Pyridine - Piperidine - N-acyl-amine - Hydroxy acid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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