umeclidinium - 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.869185-19-3, 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: 869185-19-3 Cat. No.: U614659 PubChem CID: 11519070

GRADE & PURITY Moligand™

Synonyms

1-(2-(BENZYLOXY)ETHYL)-4-(HYDROXY(DIPHENYL)METHYL)-1-AZONIABICYCLO(2.2.2)OCTANE | 1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)- | NCGC00379061-01 | GTPL7354 | SCHEMBL2033192 | 1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenyl

Storage

Room temperature

Specifications

Synonyme

1-(2-(BENZYLOXY)ETHYL)-4-(HYDROXY(DIPHENYL)METHYL)-1-AZONIABICYCLO(2.2.2)OCTANE | 1-Azoniabicyclo(2.2.2)octane, 4-(hydroxydiphenylmethyl)-1-(2-(phenylmethoxy)ethyl)- | NCGC00379061-01 | GTPL7354 | SCHEMBL2033192 | 1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenyl

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: OC(C12CC[N+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1
• IUPAC Name: di(phenyl)-[1-[2-(phenylmethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
• InChIKey: FVTWTVQXNAJTQP-UHFFFAOYSA-N
• INCHI: 1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
• Isomere SMILES: C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5
• PubChem CID: 11519070

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzylethers Quinuclidines Aralkylamines Piperidines Tetraalkylammonium salts Tertiary alcohols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Aromatic alcohols Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Benzylether - Quinuclidine - Aralkylamine - Piperidine - Tetraalkylammonium salt - Quaternary ammonium salt - Tertiary alcohol - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic alcohol - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

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

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)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 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: 428.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 428.259 Da
• Monoisotopic Mass: 428.259 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 1
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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