1-Azoniabicyclo(2.2.2)octane, 1-(2-(4-fluorophenyl)ethyl)-3-((2S)-1-oxo-2-phenyl-2-(1-piperidinyl)propoxy)-, (3R)- , Muscarinic acetylcholine receptor M3 antagonist, CAS No.1034978-04-5, Muscarinic acetylcholine receptor M3 antagonist

CAS: 1034978-04-5 Cat. No.: A671186 Molecular Weight: 465.6

Synonyms

AZD-9164 | AZD 9164 | (R)-1-(4-Fluorophenethyl)-3-(((S)-2-phenyl-2-(piperidin-1-yl)propanoyl)oxy)quinuclidin-1-ium | CHEMBL1921904 | Q27271972 | UNII-977LWC4O5D | 977LWC4O5D | DB12115 | starbld0042846 | 1-(4-FLUOROPHENETHYL)-3.BETA.-((S)-2-PHENYL-2-(1-PIP

Storage

Room temperature

Specifications

Synonyms

AZD-9164 | AZD 9164 | (R)-1-(4-Fluorophenethyl)-3-(((S)-2-phenyl-2-(piperidin-1-yl)propanoyl)oxy)quinuclidin-1-ium | CHEMBL1921904 | Q27271972 | UNII-977LWC4O5D | 977LWC4O5D | DB12115 | starbld0042846 | 1-(4-FLUOROPHENETHYL)-3.BETA.-((S)-2-PHENYL-2-(1-PIP

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Muscarinic acetylcholine receptor M3 antagonist

Product Properties

• ALogP: 5.6

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)(C(=O)OC2C[N+]3(CCC2CC3)CCC4=CC=C(C=C4)F)N5CCCCC5
• IUPAC Name: [(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• InChIKey: FNYFFCOCVNTJCD-NNMXADRKSA-N
• INCHI: 1S/C29H38FN2O2/c1-29(25-8-4-2-5-9-25,31-17-6-3-7-18-31)28(33)34-27-22-32(20-15-24(27)16-21-32)19-14-23-10-12-26(30)13-11-23/h2,4-5,8-13,24,27H,3,6-7,14-22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1
• Isomeric SMILES: C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCC4=CC=C(C=C4)F)N5CCCCC5
• Molecular Weight: 465.6
• Reaxy-Rn: 20179001
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20179001&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenethylamines Quinuclidines Aralkylamines Fluorobenzenes Piperidines Aryl fluorides Tetraalkylammonium salts Trialkylamines Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenethylamine - Quinuclidine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

Discover Target: CHRM3

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

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

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

Mechanisms of Action