TC-E 5008 , CAS No.50405-58-8

CAS: 50405-58-8 Cat. No.: T288914 Fórmula: C₁₃H₁₃NO₂ Peso molecular: 215.25 PubChem CID: 13590964

Synonyms

SYC 435 | 1-Hydroxy-4-methyl-6-(phenylmethyl)-2-(1H)pyridinone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

SYC 435 | 1-Hydroxy-4-methyl-6-(phenylmethyl)-2-(1H)pyridinone

Mecanismos bioquímicos e fisiológicos

Selective mutant isocitrate dehydrogenase 1 (mIDH1) inhibitor (Ki= 120-190 nM). Displays >60-fold selectivity for mIDH1 (found in ~75% of gliomas) over wild type IDH1. Also inhibitsD-2-hydroxyglutaric acid in cells expressing mIDH1 (EC50= 2.4μM). Does not

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: CC1=CC(=O)N(C(=C1)CC2=CC=CC=C2)O
• IUPAC Name: 6-benzyl-1-hydroxy-4-methylpyridin-2-one
• InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
• SMILES isoméricas: CC1=CC(=O)N(C(=C1)CC2=CC=CC=C2)O
• PubChem CID: 13590964
• Peso molecular: 215.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Methylpyridines Dihydropyridines Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Pyridinone - Dihydropyridine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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

Alvos associados (humanos)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (6 Activities)

Discover Target: IDH1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SH-SY5Y (11521 Activities)

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

WI-38 (2654 Activities)

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Alvos associados (não humanos)

Human alphaherpesvirus 2 (4932 Activities)

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

Human alphaherpesvirus 1 (11089 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 21.52, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.52, Max Conc. mM: 100
• Peso molecular: 215.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 338.000
• 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

Perguntas frequentes

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50405-58-8, the molecular formula is C??H??NO?, and the molecular weight is 215.25 g/mol. InChIKey AVLZAVSZOAQKRC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.