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

CAS: 50405-58-8 Cat. No.: T288914 Molecular Weight: 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

Synonyms

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

Biochemical and Physiological Mechanisms

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

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=O)N(C(=C1)CC2=CC=CC=C2)O
• PubChem CID: 13590964
• Molecular Weight: 215.25

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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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Associated Targets(non-human)

Human alphaherpesvirus 2 (4932 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 21.52, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 21.52, Max Conc. mM: 100
• Molecular Weight: 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