Branebrutinib (CED0019552)

Record Information
Version1.0
Creation Date2026-04-14 20:14:49 UTC
Update Date2026-08-20 05:47:47 UTC
Accession NumberCHEM133016
Identification
Common NameBranebrutinib
ClassSmall Molecule
Description
Branebrutinib is an organic compound with the formula C20H23FN4O2 and an average molecular weight of 370.43 g/mol. Branebrutinib belongs to the indolecarboxylic acids and derivatives, a subclass of indoles and derivatives within the organic compounds. In terms of biological activity, it acts as an inhibitor of the protein target tyrosine-protein kinase BTK. This compound has been recorded as being found in or released from two sources: contacts and amplifiers within electrical and electronic equipment.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H23FN4O2
Average Molecular Mass370.428 g/mol
Monoisotopic Mass370.181 g/mol
CAS Registry Number1912445-55-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC#CC(=O)N[C@H]1CCCN(C1)C1=C2C(C)=C(C)NC2=C(C=C1F)C(N)=O
InChI IdentifierInChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
InChI KeyVJPPLCNBDLZIFG-ZDUSSCGKSA-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
SpectraNot Available
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
518.0Log mg/kg[290:920]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
653SewingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)147.213
Tyrosine-protein kinase ITK/TSK structureClick to view 3D structureTyrosine-protein kinase ITK/TSKQ08881HumansPredicted (SEA)82.2866
Cytoplasmic tyrosine-protein kinase BMX structureClick to view 3D structureCytoplasmic tyrosine-protein kinase BMXP51813HumansPredicted (SEA)49.3564
Tyrosine-protein kinase TXK structureClick to view 3D structureTyrosine-protein kinase TXKP42681HumansPredicted (SEA)32.3074
Tyrosine-protein kinase Tec structureClick to view 3D structureTyrosine-protein kinase TecP42680HumansPredicted (SEA)44.8412
Receptor tyrosine-protein kinase erbB-4 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-4Q15303HumansPredicted (SEA)95.2874
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)168.076
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)237.129
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)182.946
ADP-sugar pyrophosphatase structureClick to view 3D structureADP-sugar pyrophosphataseQ9UKK9HumansPredicted (SEA)16.6597
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)1474.62
Calcium/calmodulin-dependent protein kinase type 1D structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type 1DQ8IU85HumansPredicted (SEA)600.218
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)2458.87
Histone-lysine N-methyltransferase SETD2 structureClick to view 3D structureHistone-lysine N-methyltransferase SETD2Q9BYW2HumansPredicted (SEA)6.77288
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)1879.2
Calcium/calmodulin-dependent protein kinase type 1 structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type 1Q14012HumansPredicted (SEA)1204.17
MAP kinase-activated protein kinase 3 structureClick to view 3D structureMAP kinase-activated protein kinase 3Q16644HumansPredicted (SEA)1157.07
Click to view 3D structureSerine/threonine-protein kinase pim-3Q86V86HumansPredicted (SEA)1209.47
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)1894.07
Dual specificity mitogen-activated protein kinase kinase 5 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 5Q13163HumansPredicted (SEA)455.029
Mitogen-activated protein kinase kinase kinase 11 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 11Q16584HumansPredicted (SEA)438.992
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)1925.6
Click to view 3D structurePeroxisome proliferator-activated receptor deltaQ0ZAQ8Canis lupus familiarisPredicted (SEA)46.5538
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)1718.37
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)1598.71
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available