SCH 57790 - Moligand™ , Antagonist of M 2 receptor, CAS No.S613494, Antagonist of M 2 receptor

CAS: S613494 Cat. No.: S613494 PubChem CID: 9867750

CALIDAD & PUREZA Moligand™

Synonyms

SCH-57790;SCH57790

Storage

Room temperature

Especificaciones

Sinónimos

SCH-57790;SCH57790

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of M 2 receptor

Nombres e identificadores

Sonrisas canónicas

COc1ccc(cc1)S(=O)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C#N

IUPAC Name

2-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile

InChIKey

BFELQLHLUNQIHL-UHFFFAOYSA-N

INCHI

1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3

Isómeros SMILES

COC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4

PubChem CID

9867750

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles N-alkylpiperazines Cyclohexylamines Aralkylamines Alkyl aryl ethers Trialkylamines Sulfoxides Alpha-aminonitriles Sulfinyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl sulfoxide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Cyclohexylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Alpha-aminonitrile - Sulfoxide - Tertiary amine - Tertiary aliphatic amine - Ether - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Sulfinyl compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Cyanide - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.
• 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

Objetivos asociados (humanos)

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)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 437.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 437.214 Da
• Monoisotopic Mass: 437.214 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1