Compound: Fingolimod
SMILES: OCC(N)(CO)CCc1ccc(CCCCCCCC)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Synonyms: Fingolimod, 162359-55-9, 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol, 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, fingolimodum, 3QN8BYN5QF, 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, 2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol, CHEBI:63115, DTXSID40167363, RefChem:57690, DTXCID0089854, L04AA27, 988-320-5, 2-Amino-2-(4-octylphenethyl)propane-1,3-diol, 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol, Fingolimod [INN], Fty-720, 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol, MFCD14705150, C19H33NO2, Gilenya (TN), CHEMBL314854, Fingolimod (INN), s5950, UNII-3QN8BYN5QF, 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol, 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol; 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol; Fingolimod; 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, Fingolimod (Standard), FINGOLIMOD [MI], GlyTouCan:G45447JX, FINGOLIMOD [VANDF], FINGOLIMOD [MART.], SCHEMBL7445, FINGOLIMOD [WHO-DD], Fingolimod - Bio-X trade mark, GTPL2407, orb1299367, orb3141295, FINGOLIMOD [ORANGE BOOK], HMS3743O13, HMS5085B21, G45447JX, BDBM50158336, EBC-26567, HY-11063R, NSC755643, STL445699, AKOS015999594, DB05286, DB08868, FA46838, NSC-755643, NCGC00188399-01, NCGC00188399-03, NCGC00188399-04, NCGC00188399-06, NCGC00188399-16, AC-25899, AS-68987, BF164460, HY-11063, SY113983, DB-064455, NS00016757, 2-(4-octylphenethyl)-2-aminopropane-1,3-diol, D10001, D70458, 2-amino-2-(4-octylphenyl)ethylpropane-1,3-diol, EN300-18802383, Q425137, 2-amino-2-hydroxymethyl-4-(4-(octyl)phenyl)butanol, BRD-K88025533-003-01-7, BRD-K88025533-003-03-3, BRD-K88025533-003-04-1, 2-Amino-2-[2-(4-octyl-phenyl)-ethyl]-propane-1,3-diol
Theoretical properties:
molecular_formula: C19H33NO2
molecular_weight: 307.5 g/mol
exact_mass: 307.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 12
heavy_atom_count: 22
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 102-107
solubility: Soluble
Descriptions:
pubchem: 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+).
chebi: 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.
chembl: FINGOLIMOD is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Fingolimod, sold under the brand name Gilenya, is an immunomodulating medication, used for the treatment of multiple sclerosis. Fingolimod is a sphingosine-1-phosphate receptor modulator, which sequesters lymphocytes in lymph nodes, preventing them from contributing to an autoimmune reaction. It has been reported to reduce the rate of relapses in relapsing-remitting multiple sclerosis by approximately one-half over a two-year period.