Repotrectinib (CED0009131)

Record Information
Version1.0
Creation Date2026-04-14 21:04:15 UTC
Update Date2026-08-19 23:50:17 UTC
Accession NumberCHEM134216
Identification
Common NameRepotrectinib
ClassSmall Molecule
Description
Repotrectinib is an organic compound with the chemical formula C18H18FN5O2 and an average molecular weight of 355.37 g/mol. Repotrectinib belongs to the macrolactams, a class of phenylpropanoids and polyketides within the organic compounds. This compound is found in or released from two recorded sources: antennas within electrical and electronic equipment, and antineoplastic agents within healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for this substance is oral. Repotrectinib acts on four recorded protein targets, serving as an inhibitor of the proto-oncogene tyrosine-protein kinase ROS (ROS1) as well as the high affinity nerve growth factor receptor (NTRK1), the BDNF/NT-3 growth factors receptor (NTRK2), and the NT-3 growth factor receptor (NTRK3).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H18FN5O2
Average Molecular Mass355.373 g/mol
Monoisotopic Mass355.144 g/mol
CAS Registry Number1802220-02-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2
InChI IdentifierInChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChI KeyFIKPXCOQUIZNHB-WDEREUQCSA-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
685.0Log mg/kg[390:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
358Antineoplastic agentsHealthcare, pharmaceuticals & veterinary productsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)1.55698
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)2.02408
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)2.95827
Proto-oncogene tyrosine-protein kinase ROS structureClick to view 3D structureProto-oncogene tyrosine-protein kinase ROSP08922HumansPredicted (SEA)2.25763
NT-3 growth factor receptor structureClick to view 3D structureNT-3 growth factor receptorQ16288HumansPredicted (SEA)14.0907
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)45.3082
Tyrosine-protein kinase JAK1 structureClick to view 3D structureTyrosine-protein kinase JAK1P23458HumansPredicted (SEA)19.618
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)20.7079
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)196.959
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)159.669
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)227.787
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)2990.19
Serine/threonine-protein kinase PLK4 structureClick to view 3D structureSerine/threonine-protein kinase PLK4O00444HumansPredicted (SEA)1515.02
Click to view 3D structureNUAK family SNF1-like kinase 1O60285HumansPredicted (SEA)555.61
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)3069.75
Serine/threonine-protein kinase 17A structureClick to view 3D structureSerine/threonine-protein kinase 17AQ9UEE5HumansPredicted (SEA)2359.69
Activin receptor type-1 structureClick to view 3D structureActivin receptor type-1Q04771HumansPredicted (SEA)1969.59
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)3254.02
TGF-beta receptor type-1 structureClick to view 3D structureTGF-beta receptor type-1P36897HumansPredicted (SEA)1544.84
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)3785.34
Bone morphogenetic protein receptor type-1A structureClick to view 3D structureBone morphogenetic protein receptor type-1AP36894HumansPredicted (SEA)1148.59
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)4138.31
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)5930.87
Cell division cycle 7-related protein kinase structureClick to view 3D structureCell division cycle 7-related protein kinaseO00311HumansPredicted (SEA)2931.41
Activin receptor type-1-like structureClick to view 3D structureActivin receptor type-1-likeP37023HumansPredicted (SEA)1381.51
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available