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Fingolimod 500mg

CAT: 0628-A17798-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A17798-500Size:500 mg
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CAS Number
162359-55-9

Chemical Information

Fingolimod

Fingolimod is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an antineoplastic agent, an immunosuppressive agent, a prodrug, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).

CAS Number162359-55-9
PubChem CID107970
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular FormulaC19H33NO2
Molecular Weight307.5
XLogP4.2
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Heavy Atom Count22
Formal Charge0
Complexity258
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
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
InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fingolimod
CAS: 162359-55-9
CID: 107970
Formula: C19H33NO2
MW: 307.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count12
Exact Mass307.251129295
Monoisotopic Mass307.251129295
Topological Polar Surface Area66.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity258
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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