Solifenacin (YM905) - Moligand™, 10mM in DMSO , 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.242478-37-1, 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: 242478-37-1 Cat. No.: S422809 Peso molecular: 362.48 PubChem CID: 154059

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

solifenacine | A16947 | Solifenacin (INN) | SCHEMBL9971260 | Solifenacina | (3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate | AKOS015896445 | (1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3,4-dihydro-1-phenyl-2(1H)-is

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Solifenacin (YM905) Solifenacin (YM905) is a competitive muscarinic receptor antagonist. The binding of acetylcholine to these receptors, particularly the M3 receptor subtype, plays a critical role in the contraction of smooth muscle.

Specifications

Sinónimos

solifenacine | A16947 | Solifenacin (INN) | SCHEMBL9971260 | Solifenacina | (3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1, 2, 3, 4-tetrahydroisoquinoline-2-carboxylate | AKOS015896445 | (1S)-(3R)-1-azabicyclo[2.2.2]oct-3-yl-3, 4-dihydro-1-phenyl-2(1H)-is

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Solifenacin (YM905) is a competitive muscarinic receptor antagonist. The binding of acetylcholine to these receptors, particularly the M3 receptor subtype, plays a critical role in the contraction of smooth muscle.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

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

Nombres e identificadores

• Sonrisas canónicas: C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
• INCHI: 1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1
• Isómeros SMILES: C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5
• PubChem CID: 154059
• Peso molecular: 362.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines
      • Subclass 1-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: 1-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenyltetrahydroisoquinolines
• Alternative Parents: Quinuclidines Piperidines Benzene and substituted derivatives Carbamate esters Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenyltetrahydroisoquinoline - Quinuclidine - Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
• 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)

SCN5A Tclin Sodium channel protein type 5 subunit alpha (1 Activities)

Discover Target: SCN5A

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

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (1 Activities)

Discover Target: CACNA1C

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (2 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (3 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 (4 Activities)

Discover Target: CHRM1

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

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

Propiedades químicas y físicas

• Peso molecular: 362.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 362.199 Da
• Monoisotopic Mass: 362.199 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Referencias

1. Huang Xiaomin, Wang Ting, Wang Ludan, Sun Yantao, Zhang Ziru, Zhang Yajun.  (2024)  Two-point immobilization of M3 muscarinic receptor: a method for recognizing receptor antagonists in natural products.  BMC Chemistry,  18  (1): (1-15).  [PMID:38702791] [10.1186/s13065-024-01198-z]