Vorinostat-d5 - ≥99% , CAS No.1132749-48-4

CAS: 1132749-48-4 Cat. No.: V646995 Molecular Weight: 269.35 PubChem CID: 25235331

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vorinostat-d5 (SAHA-d5) is the deuterium labeled Vorinostat. Vorinostat (SAHA) is a potent and orally active pan-inhibitor of HDAC1 , HDAC2 and HDAC3 (Class I) , HDAC7 (Class II) and HDAC11 (Class IV) , with ID 50 values of 10 nM and 20 nM for HDAC1 and HDAC3 , respectively. Vorinostat induces cell apoptosis. Vorinostat is also an effective inhibitor of human papillomaviruse (HPV)-18 DNA amplification.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Vorinostat-d5 (SAHA-d5) is the deuterium labeled Vorinostat. Vorinostat (SAHA) is a potent and orally active pan-inhibitor of HDAC1 , HDAC2 and HDAC3 (Class I) , HDAC7 (Class II) and HDAC11 (Class IV) , with ID 50 values of 10 nM and 20 nM for HDAC1 and

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

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
• IUPAC Name: N'-hydroxy-N-(2,3,4,5,6-pentadeuteriophenyl)octanediamide
• InChIKey: WAEXFXRVDQXREF-YQYLVRRTSA-N
• INCHI: 1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/i3D,4D,5D,8D,9D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)CCCCCCC(=O)NO)[2H])[2H]
• PubChem CID: 25235331
• Molecular Weight: 269.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fatty amides Secondary carboxylic acid amides Hydroxamic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Fatty amide - Fatty acyl - Carboxamide group - Hydroxamic acid - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Chemical and Physical Properties

• Molecular Weight: 269.350 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 269.179 Da
• Monoisotopic Mass: 269.179 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 5
• 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