Oxyphenonium bromide - Moligand™, ≥98% , Muscarinic acetylcholine receptor M1 antagonist, CAS No.50-10-2, Muscarinic acetylcholine receptor M1 antagonist

CAS: 50-10-2 Cat. No.: O332704 Molecular Weight: 428.40 EC Number: 200-010-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID4045632 | OXYPHENONIUM BROMIDE (MART.) | Spasmophen | Z1544404024 | EINECS 200-010-7 | Antrenyl bromide | Oxyphenonii bromidum [INN-Latin] | Oxyphenonium bromide (INN) | Ethanaminium, 2-((cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methyl-, bro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A quaternary ammonium antimuscarinic & anticholinergic agent with peripheral side effects similar to those of Atropine. Used as an adjunct in the treatment of gastric and duodenal ulcer, and to relieve visceral spasms. Has also been used in the form of eye drops for mydriatic effect.

Specifications

Synonyms

DTXSID4045632 | OXYPHENONIUM BROMIDE (MART.) | Spasmophen | Z1544404024 | EINECS 200-010-7 | Antrenyl bromide | Oxyphenonii bromidum [INN-Latin] | Oxyphenonium bromide (INN) | Ethanaminium, 2-((cyclohexylhydroxyphenylacetyl)oxy)-N, N-diethyl-N-methyl-, bro

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Muscarinic acetylcholine receptor M1 antagonist

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
• IUPAC Name: 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium;bromide
• InChIKey: UKLQXHUGTKWPSR-UHFFFAOYSA-M
• INCHI: 1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
• WGK Germany: 3
• RTECS: BP7625000
• Molecular Weight: 428.40
• Reaxy-Rn: 4116886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4116886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Quaternary ammonium salt - Tertiary alcohol - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic salt - Organic zwitterion - Aromatic alcohol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organic bromide salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Associated Targets(Human)

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/ml).
• Sensitivity: Moisture sensitive
• Melt Point(°C): 191.5° C
• Molecular Weight: 428.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 427.172 Da
• Monoisotopic Mass: 427.172 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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