Bromuro de oxifenonio - Moligand™, ≥98% , Muscarinic acetylcholine receptor M1 antagonist, CAS No.50-10-2, Muscarinic acetylcholine receptor M1 antagonist

CAS: 50-10-2 Cat. No.: O332704 Peso molecular: 428.40 Número EC: 200-010-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID4045632 | BROMURO DE OXIFENONIO (MART.) | Spasmophen | Z1544404024 | EINECS 200-010-7 | Bromuro de antrenilo | Oxyphenonii bromidum [INN-Latin] | Bromuro de oxifenonio (INN) | Ethanaminium, 2-((cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methyl

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

Agente antimuscarínico y anticolinérgico de amonio cuaternario con efectos secundarios periféricos similares a los de la atropina. Se utiliza como coadyuvante en el tratamiento de la úlcera gástrica y duodenal y para aliviar los espasmos viscerales. También se ha utilizado en forma de colirio para obtener un efecto midriático.

Specifications

Sinónimos

DTXSID4045632 | BROMURO DE OXIFENONIO (MART.) | Spasmophen | Z1544404024 | EINECS 200-010-7 | Bromuro de antrenilo | Oxyphenonii bromidum [INN-Latin] | Bromuro de oxifenonio (INN) | Ethanaminium, 2-((cyclohexylhydroxyphenylacetyl)oxy)-N, N-diethyl-N-methyl

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Muscarinic acetylcholine receptor M1 antagonist

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
• WGK Alemania: 3
• RTECS: BP7625000
• Peso molecular: 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
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Discover Target: IDH1

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Objetivos asociados (no humanos)

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

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (50 mg/ml).
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 191.5° C
• Peso molecular: 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

XLogP3