Revexepride - ≥99% , Serotonin 4 (5-HT4) receptor agonist, CAS No.219984-49-3, Serotonin 4 (5-HT4) receptor agonist

CAS: 219984-49-3 Cat. No.: R651348 Molecular Weight: 425.95 PubChem CID: 9823762

GRADE & PURITY ≥99%

Synonyms

HY-U00373 | SPD557 | SPD-557 | Revexepride | SCHEMBL505587 | 4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide | (-)-revexepride | SSP-002358 | Q27270174 | 7-BENZOFURANCARBOXAMIDE,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Revexepride is a highly selective 5-HT4 receptor agonist, and a potential inducer of CYP3A4 enzyme , used for the treatment of gastroesophageal reflux disease.

In Vitro

The human CYP isoenzymes are involved in the metabolism of revexepride, which is mainly metabolized in vitro in humans by CYP3A4 (99.9%) with a minor contribution of CYP2D6 (0.1%). Revexepride exhibits direct inhibition of human CYP3A4 in vitro with IC 50 values of 16-49 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:5-HT 4 Receptor CYP3A4

Specifications

Synonyms

HY-U00373 | SPD557 | SPD-557 | Revexepride | SCHEMBL505587 | 4-amino-5-chloro-N-[[(3S, 4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2, 2-dimethyl-3H-1-benzofuran-7-carboxamide | (-)-revexepride | SSP-002358 | Q27270174 | 7-BENZOFURANCARBOXAMIDE,

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Revexepride is a highly selective 5-HT4 receptor agonist, and a potential inducer of CYP3A4 enzyme , used for the treatment of gastroesophageal reflux disease.

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

AGONIST

Mechanism of action

Serotonin 4 (5-HT4) receptor agonist

Purity

≥99%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NCC3CCN(CC3O)CCCOC)C
• IUPAC Name: 4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
• InChIKey: FOUUNSGQVBGYQM-SUMWQHHRSA-N
• INCHI: 1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27)/t13-,17+/m0/s1
• Isomeric SMILES: CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NC[C@@H]3CCN(C[C@H]3O)CCCOC)C
• Alternate CAS: 219984-49-3
• PubChem CID: 9823762
• MeSH Entry Terms: revexepride;SSP-002358
• Molecular Weight: 425.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 3-halobenzoic acids and derivatives Coumarans Alkyl aryl ethers Aryl chlorides Piperidines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzamide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Coumaran - Alkyl aryl ether - Aryl chloride - Aryl halide - Piperidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Alcohol - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (234.77 mM)
• Molecular Weight: 425.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 425.208 Da
• Monoisotopic Mass: 425.208 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1