Molecule ID: 107970

IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

Description: The molecule 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 immunosuppressive agent, a prodrug, an antineoplastic agent, 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+).

SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1

SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C]

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

Molecular Properties:
- Polar Surface Area: 66.5 Ų
- LogP: 4.2