Fingolimod-d4 - ≥98% , CAS No.1346747-38-3

CAS: 1346747-38-3 Cat. No.: F648200 Peso molecular: 311.5

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Fingolimod-d 4 is the deuterium labeled Fingolimod. Fingolimod (FTY720 free base) is a sphingosine 1-phosphate (S1P) antagonist with an IC50 of 0.033 nM in K562 and NK cells. Fingolimod also is a pak1 activator , a immunosuppressant.

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Fingolimod-d 4 is the deuterium labeled Fingolimod. Fingolimod (FTY720 free base) is a sphingosine 1-phosphate (S1P) antagonist with an IC50 of 0.033 nM in K562 and NK cells. Fingolimod also is a pak1 activator , a immunosuppressant.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ACTIVATOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
• IUPAC Name: 2-amino-1,1,3,3-tetradeuterio-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
• InChIKey: KKGQTZUTZRNORY-ONNKGWAKSA-N
• INCHI: 1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/i15D2,16D2
• Isómeros SMILES: [2H]C([2H])(C(CCC1=CC=C(C=C1)CCCCCCCC)(C([2H])([2H])O)N)O
• Peso molecular: 311.5
• Reaxy-Rn: 7811195
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7811195&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives 1,2-aminoalcohols Primary alcohols Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - 1,2-aminoalcohol - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 311.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 311.276 Da
• Monoisotopic Mass: 311.276 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 4
• 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