Baricitinib (CED0002738)

Record Information
Version1.0
Creation Date2026-04-05 13:50:08 UTC
Update Date2026-08-19 15:43:36 UTC
Accession NumberCHEM103280
Identification
Common NameBaricitinib
ClassSmall Molecule
Description
Baricitinib is an organic compound with the formula C16H17N7O2S and an average molecular weight of 371.42 g/mol. Baricitinib belongs to the pyrrolo[2,3-d]pyrimidines, a subclass of pyrrolopyrimidines within the organic compounds. It functions as a biological anti-inflammatory drug (PMC9380879). The compound acts as an inhibitor of four protein targets: Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, Tyrosine-protein kinase JAK3, and Non-receptor tyrosine-protein kinase TYK2. Regarding its health effects, baricitinib is used as a treatment for COVID-19 (PMC9380879) and rheumatoid arthritis (PMC12407529, PMC9380879). Additionally, it is associated with a decrease in thrombosis (PMC12873061). The substance is found in two recorded sources: electrical and electronic equipment, specifically electric hearing aids, and healthcare, pharmaceuticals, and veterinary products, where it is categorized as an immunosuppressant. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H17N7O2S
Average Molecular Mass371.420 g/mol
Monoisotopic Mass371.116 g/mol
CAS Registry Number1187594-09-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
InChI IdentifierInChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChI KeyXUZMWHLSFXCVMG-UHFFFAOYSA-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 Roles
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 GC-MSPredicted GC-MS Spectrumsplash10-004i-9362000000-0e97820f52a9991d1419Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1219000000-6fa31e49e108be908483Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-3964000000-754d812e94a1407aa203Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9720000000-a83fecb42ab025ba86faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0300-1294000000-afb84db266bf6933b5c0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-3719000000-97cbc394ce7d41ae5da9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-9201000000-2f1faf038cc61eced687Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0009000000-940be979c20cb493c494Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0149000000-0b93b8bf2be133cc1167Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f79-2290000000-6d5cf4bbb18553e6f58cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0009000000-4b69070afb65176af304Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-1295000000-e3fe9c9696ca39d3f781Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-9720000000-bf065631db0fec4ae515Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
947.0Log mg/kg[530:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
rheumatoid arthritisis_treatment_forNot AvailablePMC12407529 , PMC9380879
COVID-19is_treatment_forNot AvailablePMC9380879
thrombosisassociated_withdecreasePMC12873061
Exposure Sources
Source IDSourceSectorReference
362ImmunosuppressantsHealthcare, pharmaceuticals & veterinary productsNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
Pathways
2 pathways
Baricitinib Drug Metabolism
Baricitinib Drug Metabolism
Baricitinib Drug Metabolism Action Pathway
Baricitinib Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)0.467095
Tyrosine-protein kinase JAK1 structureClick to view 3D structureTyrosine-protein kinase JAK1P23458HumansPredicted (SEA)0.0778492
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)2.72472
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)2.56902
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)19.3845
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)14.0907
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)11.366
cAMP-dependent protein kinase catalytic subunit alpha structureClick to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP17612HumansPredicted (SEA)13.5458
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)19.6959
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)13.7793
Tyrosine-protein kinase Mer structureClick to view 3D structureTyrosine-protein kinase MerQ12866HumansPredicted (SEA)8.71911
Tyrosine-protein kinase receptor TYRO3 structureClick to view 3D structureTyrosine-protein kinase receptor TYRO3Q06418HumansPredicted (SEA)16.5819
Tyrosine-protein kinase receptor UFO structureClick to view 3D structureTyrosine-protein kinase receptor UFOP30530HumansPredicted (SEA)23.2769
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)34.098
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)26.5466
Serine/threonine-protein kinase N2 structureClick to view 3D structureSerine/threonine-protein kinase N2Q16513HumansPredicted (SEA)21.5642
Calcium/calmodulin-dependent protein kinase type II subunit delta structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit deltaQ13557HumansPredicted (SEA)20.4743
MAP/microtubule affinity-regulating kinase 3 structureClick to view 3D structureMAP/microtubule affinity-regulating kinase 3P27448HumansPredicted (SEA)29.5049
Casein kinase I isoform gamma-2 structureClick to view 3D structureCasein kinase I isoform gamma-2P78368HumansPredicted (SEA)20.5522
Calcium/calmodulin-dependent protein kinase type II subunit gamma structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit gammaQ13555HumansPredicted (SEA)21.7978
Serine/threonine-protein kinase MARK2 structureClick to view 3D structureSerine/threonine-protein kinase MARK2Q7KZI7HumansPredicted (SEA)24.9896
BMP-2-inducible protein kinase structureClick to view 3D structureBMP-2-inducible protein kinaseQ9NSY1HumansPredicted (SEA)7.62922
Mitogen-activated protein kinase kinase kinase 1 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 1Q13233HumansPredicted (SEA)7.16213
Serine/threonine-protein kinase N1 structureClick to view 3D structureSerine/threonine-protein kinase N1Q16512HumansPredicted (SEA)5.99439
Non-receptor tyrosine-protein kinase TNK1 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TNK1Q13470HumansPredicted (SEA)10.6653
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available