GRADE & PURITY Analytical standard

Synonyms

MLS000028560 | Quarzan | CLIDINIUM BROMIDE [USAN] | Ro-23773 | SCHEMBL99017 | SR-01000000078-4 | Clidinii bromidum (INN-Latin) | CCG-38925 | Clidinium bromide (USP/INN) | MLS001148169 | NCGC00016630-01 | HMS3886O06 | KS-1295 | D00716 | HMS2097F05 | HY-B11

Storage

Room temperature

Shipped In

Normal

Descripción general

Anticholinergic reagent. Used for anti-spasm. An anticholinergic. Used as an antispasmodic.

Specifications

Sinónimos

MLS000028560 | Quarzan | CLIDINIUM BROMIDE [USAN] | Ro-23773 | SCHEMBL99017 | SR-01000000078-4 | Clidinii bromidum (INN-Latin) | CCG-38925 | Clidinium bromide (USP/INN) | MLS001148169 | NCGC00016630-01 | HMS3886O06 | KS-1295 | D00716 | HMS2097F05 | HY-B11

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Tipo de acción

ANTAGONIST

Mecanismo de acción

Muscarinic acetylcholine receptor M1 antagonist

Nombres e identificadores

• Sonrisas canónicas: C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]
• IUPAC Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide
• InChIKey: GKEGFOKQMZHVOW-UHFFFAOYSA-M
• INCHI: 1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
• Isómeros SMILES: C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]
• WGK Alemania: 3
• RTECS: VD6125000
• CAS alternativo: 7020-55-5
• Peso molecular: 432.35
• Reaxy-Rn: 4117570
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4117570&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Quinuclidines Piperidines Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Quinuclidine - Piperidine - Quaternary ammonium salt - Tertiary alcohol - Tetraalkylammonium salt - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Aromatic alcohol - Amine - Organopnictogen compound - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Organic salt - Organic bromide salt - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

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

Discover Target: IDH1

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

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

• Peso molecular: 432.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 431.11 Da
• Monoisotopic Mass: 431.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 482.000
• 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