YMU1 - ≥98% , CAS No.902589-96-2

CAS: 902589-96-2 Cat. No.: Y412930 분자식: C₁₇H₂₂N₄O₄S 분자량: 378.45 PubChem CID: 49878590

GRADE & PURITY ≥98%

Synonyms

4-[2-(4,6-Dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl]-1-piperazinecarboxylic acid ethyl ester； Ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

YMU1 is a selective inhibitor of human thymidylate kinase (hTMPK) with an IC50 of 610 nM

Specifications

동의어

4-[2-(4,6-Dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl]-1-piperazinecarboxylic acid ethyl ester； Ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

YMU1 is an inhibitor of human thymidylate kinase (hTMPK). YMU1 stabilizes the conformation of ligand-induced degradation (LID) region of hTMPK and blocks the catalytic site or ATP-binding site.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 528768540
• 정식 스마일: CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C
• IUPAC Name: ethyl 4-[2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate
• InChIKey: XXUFNNVFZFVKGP-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O4S/c1-4-25-17(24)20-7-5-19(6-8-20)13(22)10-21-16(23)14-11(2)9-12(3)18-15(14)26-21/h9H,4-8,10H2,1-3H3
• 이성체 SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C
• WGK 독일: 3
• PubChem CID: 49878590
• 분자량: 378.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Methylpyridines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Tertiary amines Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Methylpyridine - Pyridine - Azole - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiazole - Carbamic acid ester - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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)

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Chloroform: 30 mg/ml,DMF: 0.30 mg/mL
• 분자량: 378.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 378.136 Da
• Monoisotopic Mass: 378.136 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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