모나스트롤 - ≥98% , CAS No.329689-23-8

CAS: 329689-23-8 Cat. No.: M274759 분자식: C₁₄H₁₆N₂O₃S₂ 분자량: 292.35

등급 & 순도 ≥98%

Synonyms

1,2,3,4-테트라하이드로-4-(3-하이드록시페닐)-6-메틸-2-티옥소-5-피리미딘카복실산에틸에스테르 | (±)-모나스트롤 | 6-메틸-4-(3-하이드록시페닐)-2-티옥소-1,2,3,4-테트라하이드로피리미딘-5-카복실레이트

Storage

빛으로부터 보호, -20°C에서 건조 보관

Shipped In

아이스 박스 + 아이스 패드

개요

20°C에서 보관하세요. 이 제품은 빛에 민감한 것으로 보고되었습니다. 어두운 곳에 보관하십시오. 건조한 곳에 보관하세요.

사양

동의어

1,2,3,4-테트라하이드로-4-(3-하이드록시페닐)-6-메틸-2-티옥소-5-피리미딘카복실산에틸에스테르 | (±)-모나스트롤 | 6-메틸-4-(3-하이드록시페닐)-2-티옥소-1,2,3,4-테트라하이드로피리미딘-5-카복실레이트

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

강력한 세포 투과성 유사 분열 억제제. 키네신 Eg5 억제를 통해 세포 유사 분열을 억제합니다(IC 50 = 14 μM). 또한 ADP 방출을 늦추고 Eg5 형태를 변경하며 미세소관과의 Eg5 상호 작용을 변경합니다.

보관 조건

빛으로부터 보호, -20°C에서 건조 보관

배송

아이스 박스 + 아이스 패드

참고

가능하면 당일에 용액을 준비하여 사용하는 것이 좋습니다. 그러나 미리 원액을 만들어야 하는 경우에는 -20°C에서 단단히 밀봉된 바이알에 소량씩 보관하는 것이 좋습니다. 일반적으로 최대 한 달 동안 사용할 수 있습니다. 사용하기 전에 바이알을 열기 전에 제품을 실온에서 최소 1시간 동안 평형을 이루도록 하는 것이 좋습니다. 용해도, 사용법 및 취급에 대한 추가 정보가 필요하신가요? 자주 묻는 질문(FAQ) 페이지에서 자세한 내용을 확인하세요.

순수함

≥98%

이름과 식별자

Pubchem Sid

488194127

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194127

정식 스마일

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C

IUPAC Name

ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

InChIKey

LOBCDGHHHHGHFA-UHFFFAOYSA-N

INCHI

1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)

이성체 SMILES

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C

분자량

292.35

Reaxy-Rn

8495831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8495831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous amides Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Thiopyrimidine - Phenol - Pyrimidinethione - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Thiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
• External Descriptors: ethyl ester - phenols - thioureas - enoate ester

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(인간)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

화학 및 물리적 특성

• 용해성: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• 감도: light sensitive
• 분자량: 292.360 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.088 Da
• Monoisotopic Mass: 292.088 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 329689-23-8, the molecular formula is C14H16N2O3S, and the molecular weight is 292.35 g/mol. InChIKey LOBCDGHHHHGHFA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.