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CHEBI:229220 - repotrectinib

ChEBI IDCHEBI:229220
ChEBI Namerepotrectinib
Stars
DefinitionAn azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer.
Last Modified16 April 2024
SubmitterAdnan
DownloadsMolfile
FormulaC18H18FN5O2
Net Charge0
Average Mass355.373
Monoisotopic Mass355.14445
SMILESC[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=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
InChIKeyFIKPXCOQUIZNHB-WDEREUQCSA-N
Wikipedia
Roles Classification
Biological Role:
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
repotrectinib (CHEBI:229220) has role antineoplastic agent (CHEBI:35610)
repotrectinib (CHEBI:229220) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
repotrectinib (CHEBI:229220) is a azamacrocycle (CHEBI:52898)
repotrectinib (CHEBI:229220) is a cyclic ether (CHEBI:37407)
repotrectinib (CHEBI:229220) is a monofluorobenzenes (CHEBI:83575)
repotrectinib (CHEBI:229220) is a pyrazolopyrimidine (CHEBI:38669)
repotrectinib (CHEBI:229220) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
(7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14-tetrahydro-1,15-ethenopyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)-one
INNs  Source
repotrectinibumWHO MedNet
repotrectinibWHO MedNet
répotrectinibWHO MedNet
repotrectinibWHO MedNet
Synonyms  Source
TPX-0005DrugBank
TPX 0005ChEBI
TPX0005ChEBI
Brand Name  Source
AugtyroKEGG DRUG
Manual XrefsDatabases
DB16826DrugBank
D11454KEGG DRUG
RepotrectinibWikipedia
7GIPDBeChem
Registry NumbersSources
CAS:1802220-02-5KEGG DRUG
Citations