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

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

Synonyms

SYC 435 | 1-Idrossi-4-metil-6-(fenilmetil)-2-(1H)piridinone

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Specifications

Sinonimi

SYC 435 | 1-Idrossi-4-metil-6-(fenilmetil)-2-(1H)piridinone

Meccanismi biochimici e fisiologici

Inibitore selettivo dell'isocitrato deidrogenasi 1 mutante (mIDH1) (Ki= 120-190 nM). Mostra una selettività di >60 volte per mIDH1 (presente in ~75% dei gliomi) rispetto a IDH1 di tipo selvatico. Inibisce anche l'acido D-2-idrossiglutarico in cellule che

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CC1=CC(=O)N(C(=C1)CC2=CC=CC=C2)O
• PubChem CID: 13590964
• Peso molecolare: 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
• Descrizione: 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

Obiettivi associati (umani)

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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WI-38 (2654 Activities)

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Obiettivi associati (non umani)

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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: 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 molecolare: 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

Domande frequenti

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.