YMU1 - ≥98% , CAS No.902589-96-2

CAS: 902589-96-2 Cat. No.: Y412930 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C
• WGK Alemania: 3
• PubChem CID: 49878590
• Peso molecular: 378.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform: 30 mg/ml,DMF: 0.30 mg/mL
• Peso molecular: 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