Siponimod (CED0006366)

Record Information
Version1.0
Creation Date2026-04-05 12:15:26 UTC
Update Date2026-08-22 09:07:15 UTC
Accession NumberCHEM101260
Identification
Common NameSiponimod
ClassSmall Molecule
Description
Siponimod is an organic compound with the chemical formula C29H35F3N2O3. Siponimod belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 516.61 g/mol, Siponimod is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an immunosuppressant and is administered via the oral exposure route. In terms of its biological activity, Siponimod acts on two recorded protein targets, functioning as a modulator of Sphingosine 1-phosphate receptor 5 (S1PR5) and Sphingosine 1-phosphate receptor 1 (S1PR1).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC29H35F3N2O3
Average Molecular Mass516.605 g/mol
Monoisotopic Mass516.260 g/mol
CAS Registry Number1230487-00-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC1=C(CN2CC(C2)C(O)=O)C=CC(=C1)C(C)=NOCC1=CC(=C(C=C1)C1CCCCC1)C(F)(F)F
InChI IdentifierInChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
InChI KeyKIHYPELVXPAIDH-HNSNBQBZSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0070960000-64c7dd2362e46f20da73Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01bc-6490700000-7a02c669ccf471ae63c1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xs-2590100000-68d1cc1ca9413ec4888dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2130390000-64cab28636976402efd8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07or-5190000000-9afbe67dcd7faf0edcc2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zi0-4690000000-aa48c55114c52f55c0b1Not 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
1263.0Log mg/kg[710:2200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
362ImmunosuppressantsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
1 pathway
Siponimod Drug Metabolism Action Pathway
Siponimod Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)13.0787
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)5.99439
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)162.082
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)164.106
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)270.604
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)183.024
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)287.497
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)181.778
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)178.041
Cyclin-dependent kinase 7 structureClick to view 3D structureCyclin-dependent kinase 7P50613HumansPredicted (SEA)96.2995
Activated CDC42 kinase 1 structureClick to view 3D structureActivated CDC42 kinase 1Q07912HumansPredicted (SEA)94.8982
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)120.978
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)149.471
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)253.166
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)134.913
Click to view 3D structureSerine/threonine-protein kinase TAO1Q7L7X3HumansPredicted (SEA)128.218
Cyclin-dependent kinase 8 structureClick to view 3D structureCyclin-dependent kinase 8P49336HumansPredicted (SEA)97.2337
G protein-coupled receptor kinase 5 structureClick to view 3D structureG protein-coupled receptor kinase 5P34947HumansPredicted (SEA)52.2368
Click to view 3D structurecAMP-dependent protein kinase catalytic subunit PRKXP51817HumansPredicted (SEA)148.225
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)195.557
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)196.803
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)174.849
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)194.623
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)283.76
Click to view 3D structureInhibitor of nuclear factor kappa-B kinase subunit epsilonQ14164HumansPredicted (SEA)120.044
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available