Fedratinib (CED0006191)

Record Information
Version1.0
Creation Date2026-04-05 13:06:57 UTC
Update Date2026-08-22 07:40:56 UTC
SynCED IDCED0006191
Secondary Accession Numbers
  • CHEM102261
Identification
Common NameFedratinib
ClassSmall Molecule
Description
Fedratinib is an organic compound with the chemical formula C27H36N6O3S. Fedratinib belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 524.68 g/mol, Fedratinib is a heavy molecule. This compound is utilized in healthcare, pharmaceuticals, and veterinary products, specifically as an antineoplastic agent and gynecological product, and is administered via the oral exposure route. Fedratinib acts on three recorded protein targets, functioning as an inhibitor of Tyrosine-protein kinase JAK2, Tyrosine-protein kinase JAK1, and Receptor-type tyrosine-protein kinase FLT3.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H36N6O3S
Average Molecular Mass524.680 g/mol
Monoisotopic Mass524.257 g/mol
CAS Registry Number936091-26-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CN=C(NC2=CC=C(OCCN3CCCC3)C=C2)N=C1NC1=CC(=CC=C1)S(=O)(=O)NC(C)(C)C
InChI IdentifierInChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
InChI KeyJOOXLOJCABQBSG-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 LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-4102790000-f7cf9f9bcbd4532d0c84Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-9001100000-70cd9eebee4f633ac6baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9521000000-cd58ed11454993ebcc5fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1001390000-b699060999d4f961b786Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-4422940000-941330b037ac668f9cfeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0080-8933100000-2b61948059ff02588b53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-0000890000-995a966476e70d852b16Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-016r-1004970000-caa09008e2bb24ebbf4fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-fa230b56b09d4858f221Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000090000-dd543e8a19f1d2fc0eebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0010290000-8daccd1320b802aa5498Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002u-0494400000-d4e25d4412d63bf75e5bNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
758.0 Log mg/kg [430:1300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
progeriaHas Therapeutic Effect OnNot AvailableNot AvailablePMC11506649
Exposure Sources
Source IDSourceSectorReference
CEDs000316Gynecologicals?Gynecologicals encompass a range of synthetic chemicals used in the treatment of various women's health issues, including hormonal therapies, contraceptives, and antifungal agents.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000358Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
1 pathwayPathway Source: PathBank
Fedratinib Drug Metabolism Action Pathway
Fedratinib Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein kinase JAK1 structureClick to view 3D structureTyrosine-protein kinase JAK1P23458HumansPredicted (SEA)
Prediction Confidence Score
0.678
Applicability Domain
1.0
Statistical Significance
5.00e-05
Supporting Reference Compounds
368
E-value
0.389246
Bromodomain-containing protein 4 structureClick to view 3D structureBromodomain-containing protein 4O60885HumansPredicted (SEA)
Prediction Confidence Score
0.677
Applicability Domain
1.0
Statistical Significance
1.80e-04
Supporting Reference Compounds
237
E-value
1.40129
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.676
Applicability Domain
1.0
Statistical Significance
3.00e-04
Supporting Reference Compounds
1022
E-value
2.33548
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.675
Applicability Domain
1.0
Statistical Significance
4.00e-04
Supporting Reference Compounds
961
E-value
3.11397
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.673
Applicability Domain
1.0
Statistical Significance
0.0011
Supporting Reference Compounds
1274
E-value
8.25202
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)
Prediction Confidence Score
0.656
Applicability Domain
1.0
Statistical Significance
3.90e-04
Supporting Reference Compounds
764
E-value
3.03612
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)
Prediction Confidence Score
0.625
Applicability Domain
1.0
Statistical Significance
3.60e-04
Supporting Reference Compounds
657
E-value
2.80257
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)
Prediction Confidence Score
0.607
Applicability Domain
1.0
Statistical Significance
9.10e-04
Supporting Reference Compounds
708
E-value
7.08428
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.592
Applicability Domain
1.0
Statistical Significance
0.0043
Supporting Reference Compounds
1660
E-value
33.4752
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.591
Applicability Domain
1.0
Statistical Significance
0.0021
Supporting Reference Compounds
1130
E-value
16.1148
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.587
Applicability Domain
1.0
Statistical Significance
0.0032
Supporting Reference Compounds
1158
E-value
24.9896
Wee1-like protein kinase structureClick to view 3D structureWee1-like protein kinaseP30291HumansPredicted (SEA)
Prediction Confidence Score
0.585
Applicability Domain
1.0
Statistical Significance
3.10e-04
Supporting Reference Compounds
162
E-value
2.41333
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.582
Applicability Domain
1.0
Statistical Significance
0.0018
Supporting Reference Compounds
927
E-value
13.7793
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)
Prediction Confidence Score
0.581
Applicability Domain
1.0
Statistical Significance
0.0015
Supporting Reference Compounds
666
E-value
11.7552
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)
Prediction Confidence Score
0.577
Applicability Domain
1.0
Statistical Significance
0.0023
Supporting Reference Compounds
798
E-value
17.9832
Bromodomain testis-specific protein structureClick to view 3D structureBromodomain testis-specific proteinQ58F21HumansPredicted (SEA)
Prediction Confidence Score
0.575
Applicability Domain
1.0
Statistical Significance
1.20e-04
Supporting Reference Compounds
73
E-value
0.934191
Ephrin type-B receptor 4 structureClick to view 3D structureEphrin type-B receptor 4P54760HumansPredicted (SEA)
Prediction Confidence Score
0.566
Applicability Domain
1.0
Statistical Significance
8.20e-04
Supporting Reference Compounds
259
E-value
6.38364
Tyrosine-protein kinase Yes structureClick to view 3D structureTyrosine-protein kinase YesP07947HumansPredicted (SEA)
Prediction Confidence Score
0.566
Applicability Domain
1.0
Statistical Significance
7.40e-04
Supporting Reference Compounds
219
E-value
5.76084
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
1.0
Statistical Significance
0.0027
Supporting Reference Compounds
1010
E-value
21.3307
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
1.0
Statistical Significance
0.0017
Supporting Reference Compounds
707
E-value
13.1565
Click to view 3D structureTyrosine-protein kinase BlkP51451HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
1.0
Statistical Significance
0.0019
Supporting Reference Compounds
550
E-value
15.1027
Ribosomal protein S6 kinase beta-1 structureClick to view 3D structureRibosomal protein S6 kinase beta-1P23443HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
1.0
Statistical Significance
1.00e-03
Supporting Reference Compounds
590
E-value
7.78492
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.559
Applicability Domain
1.0
Statistical Significance
0.0061
Supporting Reference Compounds
1301
E-value
47.3323
Tyrosine-protein kinase ITK/TSK structureClick to view 3D structureTyrosine-protein kinase ITK/TSKQ08881HumansPredicted (SEA)
Prediction Confidence Score
0.559
Applicability Domain
1.0
Statistical Significance
0.0015
Supporting Reference Compounds
570
E-value
11.5995
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2P29317HumansPredicted (SEA)
Prediction Confidence Score
0.554
Applicability Domain
1.0
Statistical Significance
0.0014
Supporting Reference Compounds
611
E-value
11.0546
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansKnownNot Available
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available