Debutyldronedarone hydrochloride , CAS No.197431-02-0

CAS: 197431-02-0 Cat. No.: D651302 Formule: C₂₇H₃₇ClN₂O₅S Poids moléculaire: 537.11 PubChem CID: 71315590

Synonyms

FT-0665950 | Debutyldronedarone (hydrochloride) | FT-0665949 | N-Desbutyl Dronedarone HCl | DTXSID50747514 | SR35021 (hydrochloride) | HY-12753A | Methanesulfonamide, N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-5-?benzofuranyl]-, hydrochloride | MS-29

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Vue d’ensemble

Debutyldronedarone (SR35021) hydrochloride, the main metabolite of Dronedarone, is a selective thyroid hormone receptor α 1 ( TRα 1 ) inhibitor. Debutyldronedarone hydrochloride inhibits T3 binding to TRα 1 and TRβ 1 by 77% and 25%, respectively. Debutyldronedarone hydrochloride can be used for the research of arrhythmic

Form:Solid

IC50& Target:TRα1/TRβ1

Spécifications

Synonymes

FT-0665950 | Debutyldronedarone (hydrochloride) | FT-0665949 | N-Desbutyl Dronedarone HCl | DTXSID50747514 | SR35021 (hydrochloride) | HY-12753A | Methanesulfonamide, N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-5-?benzofuranyl]-, hydrochloride | MS-29

Mécanismes biochimiques et physiologiques

Debutyldronedarone (SR35021) hydrochloride, the main metabolite of Dronedarone, is a selective thyroid hormone receptor α 1 ( TRα 1 ) inhibitor. Debutyldronedarone hydrochloride inhibits T3 binding to TRα 1 and TRβ 1 by 77% and 25%, respectively. Debutyld

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

Sourires canoniques

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC.Cl

IUPAC Name

N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride

InChIKey

ZDXBTJLIQYUYSZ-UHFFFAOYSA-N

INCHI

1S/C27H36N2O5S.ClH/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2;/h10-15,19,28-29H,4-9,16-18H2,1-3H3;1H

Isomères SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC.Cl

PubChem CID

71315590

Poids moléculaire

537.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Sulfanilides Benzofurans Phenoxy compounds Phenol ethers 3-aroylfurans Benzoyl derivatives Alkyl aryl ethers Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Oxacyclic compounds Dialkylamines Hydrochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Sulfanilide - Benzofuran - 3-aroylfuran - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Monocyclic benzene moiety - Furan - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Oxacycle - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Amine - Organic nitrogen compound - Hydrochloride - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 100 mg/mL (186.18 mM)
• Poids moléculaire: 537.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 536.211 Da
• Monoisotopic Mass: 536.211 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 732.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3