Fingolimod (CED0002628)

Record Information
Version1.0
Creation Date2026-04-03 02:38:36 UTC
Update Date2026-08-20 04:19:24 UTC
Accession NumberCHEM060441
Identification
Common NameFingolimod
ClassSmall Molecule
Description
Fingolimod is an organic compound with the chemical formula C19H33N1O2 and an average molecular weight of 307.48 g/mol. Fingolimod belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance is identified as being found in or released from two recorded sources: healthcare, pharmaceuticals & veterinary products (specifically immunosuppressants) and household cleaning & consumer products (specifically non electric simulated smoking devices). The recorded route of exposure for this compound is oral. In terms of biological activity, Fingolimod interacts with seven recorded protein targets. It acts as an antagonist, inhibitor, or modulator of Sphingosine 1-phosphate receptor 1 (S1PR1), Sphingosine 1-phosphate receptor 4 (S1PR4), Sphingosine 1-phosphate receptor 5 (S1PR5), and Histone deacetylase 1 (HDAC1), in addition to three other proteins.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FingolimodumChEBI
FTY720ChEBI
GilenyaKegg
2-amino-2-(2-(4-Octylphenyl)ethyl)-1,3-propanediol hydrochlorideMeSH
Fingolimod hydrochlorideMeSH
FTY-720MeSH
GileniaMeSH
FTY 720MeSH
Hydrochloride, fingolimodMeSH
Chemical FormulaC19H33N1O2
Average Molecular Mass307.478 g/mol
Monoisotopic Mass307.251 g/mol
CAS Registry Number162359-55-9
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Traditional Namefingolimod
SMILESCCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
InChI IdentifierInChI=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
InChI KeyKKGQTZUTZRNORY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0069 g/LALOGPS
logP4ALOGPS
logP4.06ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.41ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity93.28 m³·mol⁻¹ChemAxon
Polarizability38.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9150000000-3d6345487f899f4e1abfNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-2196000000-fcd0d97799da27c55303Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ukc-4190000000-b1b26fb51c05d0f1f519Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9400000000-98a9c83ab83597c9b41aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0039000000-8a84119f49496a6e3fe0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-1092000000-3f154d83e4526c400d8bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9060000000-81a2e903ffabaa395639Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0089000000-5722c3832b418bc6a3a3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08mi-3290000000-f5d07db2b1e34e6f74d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0api-9500000000-91433d3279fae2af3db8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0009000000-bda0c91e6f0fce2c2b1eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0069000000-f5344e48febd463c62dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0apj-0590000000-34769ab42847fc0a4987Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1546.0Log mg/kg[870:2700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
362ImmunosuppressantsHealthcare, pharmaceuticals & veterinary productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
Pathways
1 pathway
Fingolimod Drug Metabolism Action Pathway
Fingolimod Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)0.0778492
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)0.0778492
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)3.97031
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)5.2159
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)1.40129
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)1.71268
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)2.95827
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)83.2987
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)67.8067
Click to view 3D structureCeramide synthase 2Q96G23HumansPredicted (SEA)0.0778492
G-protein coupled receptor 183 structureClick to view 3D structureG-protein coupled receptor 183P32249HumansPredicted (SEA)2.17978
Sphingosine-1-phosphate transporter SPNS2 structureClick to view 3D structureSphingosine-1-phosphate transporter SPNS2Q8IVW8HumansPredicted (SEA)0.934191
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)1.47914
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)42.4278
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)105.875
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)94.7425
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)77.2264
Uracil-DNA glycosylase structureClick to view 3D structureUracil-DNA glycosylaseP13051HumansPredicted (SEA)1.01204
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)113.893
Click to view 3D structureCeramide synthase 1P27545Mus musculusPredicted (SEA)1.40129
Click to view 3D structureCeramide synthase 4Q9HA82HumansPredicted (SEA)1.40129
Ceramide synthase 6 structureClick to view 3D structureCeramide synthase 6Q6ZMG9HumansPredicted (SEA)1.40129
Click to view 3D structureCeramide synthase 2Q924Z4Mus musculusPredicted (SEA)1.40129
Click to view 3D structureCeramide synthase 5Q9D6K9Mus musculusPredicted (SEA)1.40129
Click to view 3D structureCeramide synthase 1P27544HumansPredicted (SEA)1.40129
Concentrations
Not Available
External Links
DrugBank IDDB08868
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFingolimod
Chemspider IDNot Available
ChEBI ID63115
PubChem Compound ID107970
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11888913
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16571654
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17203219
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19940275
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21045200
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21045201
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21280229
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21394595
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21425262
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21456524
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21459808
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21652609
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21669553
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=21789537
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=21790210
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=21838759
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=21845450
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=21906625
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=21955849
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=23073075
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=23167788
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=23183172
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=23211038
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=23223539
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=23261767
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=23471662
27. https://www.ncbi.nlm.nih.gov/pubmed/?term=23508350
28. https://www.ncbi.nlm.nih.gov/pubmed/?term=23518370
29. https://www.ncbi.nlm.nih.gov/pubmed/?term=23531349
30. https://www.ncbi.nlm.nih.gov/pubmed/?term=23541049