FTY720 (R)-fosfato, FTY720 es un novedoso modulador inmunitario que inhibe la emigración de linfocitos de los órganos linfoides, lo que prolonga la supervivencia de los trasplantes de aloinjertos en numerosos modelos. Las esfingosina quinasas fosforilan FTYS20 in vivo, de modo que FTYS20 actúa como un potente agonista de cuatro de los cinco receptores de esfingosina-1-fosfato (S1P). El fosfato (R) de FTY720 es un estereoisómero del fosfato de FTY720, pero evidentemente no se forma in vivo. El fosfato (S) FTY720 presenta valores K|i| de 2,1, 5,9, 23 y 2,2 nM para S1P1,3,4,5, respectivamente, mientras que el isómero R se une con una afinidad entre 5 y 130 veces menor.

Specifications

Sinónimos

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

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
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

Estructura 3D

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)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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

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Quality documents

Literature proof

Descripción general