aclidinium - Moligand™ , Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptor, CAS No.727649-81-2, Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptor

CAS: 727649-81-2 Cat. No.: A607379 PubChem CID: 11434515

GRADE & PURITY Moligand™

Synonyms

K17VY42F6C | ACLIDINIUM [VANDF] | Aclidinium ion | DB08897 | NCGC00386257-02 | SCHEMBL15096073 | BDBM50296331 | UNII-K17VY42F6C | CHEBI:65346 | SCHEMBL72141 | (3R)-3-(2-HYDROXY(DI-2-THIENYL)ACETOXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANE | DTXSI

Storage

Room temperature

Specifications

Synonyme

K17VY42F6C | ACLIDINIUM [VANDF] | Aclidinium ion | DB08897 | NCGC00386257-02 | SCHEMBL15096073 | BDBM50296331 | UNII-K17VY42F6C | CHEBI:65346 | SCHEMBL72141 | (3R)-3-(2-HYDROXY(DI-2-THIENYL)ACETOXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANE | DTXSI

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptor

Namen und Kennungen

• Kanonisches Lächeln: O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2
• IUPAC Name: [(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)acetate
• InChIKey: ASMXXROZKSBQIH-VITNCHFBSA-N
• INCHI: 1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
• Isomere SMILES: C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5
• PubChem CID: 11434515

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Thiophenes Tetraalkylammonium salts Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Aromatic alcohols Amines Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Quinuclidine - Alkyl aryl ether - Monocyclic benzene moiety - Piperidine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Heteroaromatic compound - Tertiary alcohol - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Aromatic alcohol - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Alcohol - Carbonyl group - Organic oxygen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• External Descriptors: aromatic ether - carboxylic ester - quaternary ammonium ion - thiophenes

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

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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (0 Activities)

Discover Target: CHRM5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (2 Activities)

Discover Target: CHRM3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (0 Activities)

Discover Target: CHRM4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemische und physikalische Eigenschaften

• Molekulargewicht: 484.700 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 484.162 Da
• Monoisotopic Mass: 484.162 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 1
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1