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Prova documentale

Citato in 0 pubblicazioni peer-reviewed su cromatografia, sintesi organica e reazioni di accoppiamento incrociato.

Panoramica

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.

Specifiche

Sinonimi

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Purezza

≥98%

Proprietà del prodotto

pKa

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

Nomi e identificatori

Sorrisi canonici

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)

Isomeri SMILES

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

CAS alternativo

402616-23-3

Termini MeSH

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

Peso molecolare

387.5

Reaxy-Rn

9732428

Reaxys-RN_link_address

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

Documentazione

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Dati avanzati

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Classe Organic phosphoric acids and derivatives
    - Subclass Phosphate esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Classe	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
Descrizione	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

Struttura 3D

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Certificati (CoA, COO, BSE/TSE e tabella di analisi)

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

Analytical Chart:

Proprietà chimiche e fisiche

Solubilità	Soluble in chloroform (~0.5 mg/ml).
Indice di rifrazione	n20D1.54 (Predicted)
Punto di ebollizione (°C)	~584.2° C at 760 mmHg (Predicted)
Punto di fusione (°C)	90.27° C (Predicted)
Peso molecolare	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)-Phosphate - ≥98% , CAS No.402616-23-3

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