Sofpironium bromide - ≥98% , Muscarinic acetylcholine receptor inhibitor, CAS No.1628106-94-4, Muscarinic acetylcholine receptor inhibitor

CAS: 1628106-94-4 Cat. No.: S646979 分子式: C₂₂H₃₂BrNO₅ 分子量: 470.40 PubChem CID: 86301316

GRADE & PURITY ≥98%

Synonyms

Pyrrolidinium, 3-(((2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, bromide (1:1), (3R)- | Sofpironium bromide [USAN] | Sofpironium (bromide) | (3R)-3-((R)-2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

概要

Sofpironium bromide (BBI 4000) is an anticholinergic agent used in the study of primary axillary hyperhidrosis (PAH). Sofpironium bromide reduces sweating by inhibiting M3 muscarinic receptors in eccrine glands at the application site. Sofpironium bromide also has a high afnity for the M1, M2, M4 and M5 subtypes.

Specifications

同義語

Pyrrolidinium, 3-(((2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, bromide (1:1), (3R)- | Sofpironium bromide [USAN] | Sofpironium (bromide) | (3R)-3-((R)-2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)

仕様と純度

≥98%

生化学的・生理学的メカニズム

In Vitro：Sofpironium bromide is metabolized mainly through non-enzymatic hydrolysis, and also through oxidative metabolism via CYP2D6 and CYP3A4. In Vivo：Sofpironium bromide exhibits anticholinergic activity by inhibiting the contractile activity of guin

保管条件

Store at 2-8°C,Desiccated

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。

アクションタイプ

INHIBITOR

作用メカニズム

Muscarinic acetylcholine receptor inhibitor

純度

≥98%

名前と識別子

パブケム・シド

528767294

カノニカル・スマイル

CCOC(=O)C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]

IUPAC Name

[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide

InChIKey

FIAFMTCUJCWADZ-JOFREBOKSA-M

INCHI

1S/C22H32NO5.BrH/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t19-,22+,23?;/m1./s1

異性体SMILES

CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]

代替CAS番号

1628106-94-4

PubChem CID

86301316

分子量

470.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: N-alkylpyrrolidines Dicarboxylic acids and derivatives Benzene and substituted derivatives Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Azacyclic compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - N-alkylpyrrolidine - Tetraalkylammonium salt - Pyrrolidine - Quaternary ammonium salt - Tertiary alcohol - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Organic zwitterion - Organic salt - Organic bromide salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (212.59 mM; Need ultrasonic)
• 感度: Moisture sensitive
• 分子量: 470.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 469.146 Da
• Monoisotopic Mass: 469.146 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3