Cevimeline - 10mM in DMSO , CAS No.107233-08-9

CAS: 107233-08-9 Cat. No.: C420515 분자식: C₁₀H₁₇NOS 분자량: 199.32

GRADE & PURITY 10mM in DMSO

Synonyms

(2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] | 2-(carboxymethylsulfonyl)acetic acid | D07667 | Sni 2011 | DTXSID401338115 | Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, cis- | AS-56166 | SCHEMBL188381 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Cevimeline (Evoxac) is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors; used in the treatment of dry mouth associated with sjogren's syndrome.

Specifications

동의어

(2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] | 2-(carboxymethylsulfonyl)acetic acid | D07667 | Sni 2011 | DTXSID401338115 | Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, cis- | AS-56166 | SCHEMBL188381 |

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Cevimeline (Evoxac) is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors.Cevimeline is used in the treatment of dry mouth associated with Sj?gren's syndrome.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CC1OC2(CN3CCC2CC3)CS1
• IUPAC Name: (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
• InChIKey: WUTYZMFRCNBCHQ-PSASIEDQSA-N
• INCHI: 1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
• 이성체 SMILES: C[C@@H]1O[C@]2(CN3CCC2CC3)CS1
• 분자량: 199.32
• Reaxy-Rn: 14659278
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14659278&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Quinuclidines Piperidines Oxathiolanes Monothioacetals Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Quinuclidine - Piperidine - Monothioacetal - Oxathiolane - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 199.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 199.103 Da
• Monoisotopic Mass: 199.103 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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

참고 문헌

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]