tiotropium - 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.186691-13-4, 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: 186691-13-4 Cat. No.: T614468 Numéro CE: 807-116-8 PubChem CID: 5487427

GRADE & PURITY Moligand™

Synonyms

EPA Pesticide Chemical Code 069203 | 3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)- | 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo

Storage

Room temperature

Specifications

Synonymes

EPA Pesticide Chemical Code 069203 | 3-OXA-9-AZONIATRICYCLO(3.3.1.02,4)NONANE, 7-((2-HYDROXY-2,2-DI-2-THIENYLACETYL)OXY)-9,9-DIMETHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)- | 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

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

Noms et identifiants

• Sourires canoniques: O=C(C(c1cccs1)(c1cccs1)O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
• IUPAC Name: (1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
• InChIKey: LERNTVKEWCAPOY-FPISHFTHSA-N
• INCHI: 1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+
• Isomères SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C
• PubChem CID: 5487427

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Piperidines N-alkylpyrrolidines Thiophenes Tetraalkylammonium salts Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Amines Hydrocarbon derivatives Aromatic alcohols Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morpholine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Tetraalkylammonium salt - Quaternary ammonium salt - Heteroaromatic compound - Tertiary alcohol - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic alcohol - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

Cibles associées (humaines)

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 (0 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)

Propriétés chimiques et physiques

• Poids moléculaire: 392.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 392.099 Da
• Monoisotopic Mass: 392.099 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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