Fingolimod
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular Identity
Fingolimod
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
PubChem CID: 107970
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+).
2D Structure
Properties
C19H33NO2
Molecular Formula
307.50
Molecular Weight
g/mol
307.2511
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
66.5
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
258
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Fingolimod162359-55-92-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-fingolimodum3QN8BYN5QF1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diolCHEBI:63115DTXSID40167363RefChem:57690GlyTouCan:G45447JXDTXCID0089854L04AA27G45447JX
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Fingolimod
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