FTY720 (R)-Phosphate - ≥98% , CAS No.402616-23-3

CAS: 402616-23-3 Cat. No.: F334674 Fórmula: C₁₉H₃₄NO₅P Peso molecular: 387.5

CALIDAD & PUREZA ≥98%

Synonyms

2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl dihydrogen phosphate | FTY720-phosphate | Moxifloxacin [INN:BAN] | fingolimod-phosphate | RAC FTY 720 PHOSPHATE | GTPL2924 | 2- amino- 2[2- (4- octylphenyl)ethyl]- 1, 3- propanediol, mono dihydrogen phospha

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

FTY720 (R)-Phosphate, FTY720 is a novel immune modulator that inhibits lymphocyte emigration from lymphoid organs, which prolongs allograft transplant survival in numerous models. Sphingosine kinases phosphorylate FTYS20 in vivo so that FTYS20 acts as a potent agonist at four of the five sphingosine-1-phosphate (S1P) receptors . FTY720 (R)-phosphate is one stereoisomer of FTY720-phosphate, but it is evidently not formed in vivo. FTY720 (S)-phosphate exhibits K|i|values of 2.1, 5.9, 23, and 2.2 nM for S1P1,3,4,5, respectively, while the R isomer binds with 5-130-fold lower affinity.

Especificaciones

Sinónimos

2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl dihydrogen phosphate | FTY720-phosphate | Moxifloxacin [INN:BAN] | fingolimod-phosphate | RAC FTY 720 PHOSPHATE | GTPL2924 | 2- amino- 2[2- (4- octylphenyl)ethyl]- 1, 3- propanediol, mono dihydrogen phospha

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

INHIBITOR

Pureza

≥98%

Propiedades del producto

pKa

pKₐ: 1.73 (Predicted), pKₐ: 10.04 (Predicted)

Nombres e identificadores

Sonrisas canónicas

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

IUPAC Name

[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

InChIKey

LRFKWQGGENFBFO-UHFFFAOYSA-N

INCHI

1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)

Isómeros SMILES

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

CAS alternativo

402616-23-3

Términos de entrada MeSH

2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol monodihydrogen phosphate ester;FTY 720P;FTY-720P;FTY720 phosphate;FTY720-P;FTY720P

Peso molecular

387.5

Reaxy-Rn

9732428

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9732428&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphoethanolamines
• Alternative Parents: Monoalkyl phosphates Aralkylamines Benzene and substituted derivatives 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phosphoethanolamine - Monoalkyl phosphate - Aralkylamine - Monocyclic benzene moiety - Alkyl phosphate - Benzenoid - 1,2-aminoalcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Primary alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
• External Descriptors: primary alcohol - primary amino compound - monoalkyl phosphate

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

Objetivos asociados (humanos)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (8 Activities)

Discover Target: S1PR5

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

S1PR2 Tchem Sphingosine 1-phosphate receptor 2 (1 Activities)

Discover Target: S1PR2

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

S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (7 Activities)

Discover Target: S1PR4

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

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (16 Activities)

Discover Target: S1PR1

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

S1PR3 Tclin Sphingosine 1-phosphate receptor 3 (11 Activities)

Discover Target: S1PR3

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

S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

Discover Target: S1PR4

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

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

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

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)

Discover Target: S1PR2

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)

Discover Target: S1PR5

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

Objetivos asociados (no humanos)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform (~0.5 mg/ml).
• Índice de refracción: n20D1.54 (Predicted)
• Punto de ebullición (°C): ~584.2° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 90.27° C (Predicted)
• Peso molecular: 387.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 387.217 Da
• Monoisotopic Mass: 387.217 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1