YMU1 - ≥98% , CAS No.902589-96-2

CAS: 902589-96-2 Cat. No.: Y412930 Formule: C₁₇H₂₂N₄O₄S Poids moléculaire: 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528768540

Sourires canoniques

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

Isomères SMILES

CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C

WGK Allemagne

3

PubChem CID

49878590

Poids moléculaire

378.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (non humaines)

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Chloroform: 30 mg/ml,DMF: 0.30 mg/mL
• Poids moléculaire: 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