Ibrutinib (CED0002345)

Record Information
Version1.0
Creation Date2026-04-05 13:21:20 UTC
Update Date2026-08-22 04:57:53 UTC
Accession NumberCHEM102680
Identification
Common NameIbrutinib
ClassSmall Molecule
Description
Ibrutinib is an organic compound with the formula C25H24N6O2 and an average molecular weight of 440.51 g/mol. Ibrutinib belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. It is recorded as an antineoplastic agent used in healthcare, pharmaceuticals, and veterinary products, with oral exposure being the recorded route. In terms of biological activity, it acts as an inhibitor of the protein target tyrosine-protein kinase BTK.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H24N6O2
Average Molecular Mass440.507 g/mol
Monoisotopic Mass440.196 g/mol
CAS Registry Number936563-96-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChI KeyXYFPWWZEPKGCCK-GOSISDBHSA-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 Spectrumsplash10-000f-1205900000-0500a5b96cdb4dc5c767Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kac-7229500000-450426014d6f54174e68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9121000000-d3c93152210d7c3e47c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1002900000-b8a404fc3c242fb70f79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f79-5018900000-14f3c3cbd660d4edfbe1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9013000000-168731dfdf8eaec734c4Not 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
576.0Log mg/kg[320:1000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
358Antineoplastic agentsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
1 pathway
Ibrutinib Drug Metabolism Action Pathway
Ibrutinib Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePeroxiredoxin-like 2AQ9BRX8HumansPredicted (SEA)0.0778492
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)0.0778492
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)0.0778492
Cytoplasmic tyrosine-protein kinase BMX structureClick to view 3D structureCytoplasmic tyrosine-protein kinase BMXP51813HumansPredicted (SEA)0.0778492
Tyrosine-protein kinase Tec structureClick to view 3D structureTyrosine-protein kinase TecP42680HumansPredicted (SEA)0.0778492
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)0.155698
Click to view 3D structureTyrosine-protein kinase BlkP51451HumansPredicted (SEA)0.155698
Tyrosine-protein kinase ITK/TSK structureClick to view 3D structureTyrosine-protein kinase ITK/TSKQ08881HumansPredicted (SEA)0.155698
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)0.233548
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)0.155698
Receptor tyrosine-protein kinase erbB-4 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-4Q15303HumansPredicted (SEA)0.389246
Tyrosine-protein kinase HCK structureClick to view 3D structureTyrosine-protein kinase HCKP08631HumansPredicted (SEA)0.311397
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)1.94623
Fibroblast growth factor receptor 2 structureClick to view 3D structureFibroblast growth factor receptor 2P21802HumansPredicted (SEA)0.0778492
Tyrosine-protein kinase TXK structureClick to view 3D structureTyrosine-protein kinase TXKP42681HumansPredicted (SEA)0.467095
Tyrosine-protein kinase SYK structureClick to view 3D structureTyrosine-protein kinase SYKP43405HumansPredicted (SEA)2.17978
Tyrosine-protein kinase CSK structureClick to view 3D structureTyrosine-protein kinase CSKP41240HumansPredicted (SEA)0.622794
ADP-sugar pyrophosphatase structureClick to view 3D structureADP-sugar pyrophosphataseQ9UKK9HumansPredicted (SEA)0.0778492
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)3.19182
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)9.34191
Tyrosine-protein kinase Fgr structureClick to view 3D structureTyrosine-protein kinase FgrP09769HumansPredicted (SEA)0.544945
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)4.7488
Protein-tyrosine kinase 6 structureClick to view 3D structureProtein-tyrosine kinase 6Q13882HumansPredicted (SEA)3.11397
Tyrosine-protein kinase Yes structureClick to view 3D structureTyrosine-protein kinase YesP07947HumansPredicted (SEA)2.17978
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)5.13805
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available