YMU1 - ≥98% , CAS No.902589-96-2

CAS: 902589-96-2 Cat. No.: Y412930 Molecular Weight: 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

Overview

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

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)C3=C(S2)N=C(C=C3C)C
• WGK Germany: 3
• PubChem CID: 49878590
• Molecular Weight: 378.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(non-human)

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform: 30 mg/ml,DMF: 0.30 mg/mL
• Molecular Weight: 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