dexetimide - Moligand™ , Antagonist of M 2 receptor, CAS No.21888-98-2, Antagonist of M 2 receptor

CAS: 21888-98-2 Cat. No.: D609848 PubChem CID: 30843

GRADE & PURITY Moligand™

Synonyms

(3S)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione | (S)-(+)-Dexetimide | DEXETIMIDE [MART.] | DEXETIMIDE [WHO-DD] | [3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (3S)- | Dexetimide [USAN:INN:BAN] | BDBM50228206 | CHEBI:135531 | Be

Storage

Room temperature

Specifications

Synonymes

(3S)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione | (S)-(+)-Dexetimide | DEXETIMIDE [MART.] | DEXETIMIDE [WHO-DD] | [3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, (3S)- | Dexetimide [USAN:INN:BAN] | BDBM50228206 | CHEBI:135531 | Be

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of M 2 receptor

Noms et identifiants

• Sourires canoniques: O=C1CC[C@](C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1
• IUPAC Name: (3S)-3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]piperidine-2,6-dione
• InChIKey: LQQIVYSCPWCSSD-HSZRJFAPSA-N
• INCHI: 1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1
• Isomères SMILES: C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4
• PubChem CID: 30843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Tetrahydropyridines Aralkylamines Trialkylamines N-acylimines Lactims Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - Tetrahydropyridine - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Amino acid or derivatives - Tertiary amine - Lactim - N-acylimine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (2 Activities)

Discover Target: CHRM2

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

Cibles associées (non humaines)

Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 362.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 362.199 Da
• Monoisotopic Mass: 362.199 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 528.000
• 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