YMU1 - ≥98% , CAS No.902589-96-2

CAS: 902589-96-2 Cat. No.: Y412930 分子式: C₁₇H₂₂N₄O₄S 分子量: 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

概要

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

Specifications

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 528768540
• カノニカル・スマイル: 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
• 異性体SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C
• WGKドイツ: 3
• PubChem CID: 49878590
• 分子量: 378.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（非人間）

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Chloroform: 30 mg/ml,DMF: 0.30 mg/mL
• 分子量: 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