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CHEBI:68646 - regorafenib hydrate

ChEBI IDCHEBI:68646
ChEBI Nameregorafenib hydrate
Stars
DefinitionA hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy.
Last Modified10 December 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H15ClF4N4O3.H2O
Net Charge0
Average Mass500.836
Monoisotopic Mass500.08745
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O
InChIInChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2
InChIKeyZOPOQLDXFHBOIH-UHFFFAOYSA-N
Roles Classification
Biological Roles:
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
hepatotoxic agent  A role played by a chemical compound exhibiting itself through the ability to induce damage to the liver in animals.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
regorafenib hydrate (CHEBI:68646) has part regorafenib (CHEBI:68647)
regorafenib hydrate (CHEBI:68646) has role antineoplastic agent (CHEBI:35610)
regorafenib hydrate (CHEBI:68646) has role hepatotoxic agent (CHEBI:50908)
regorafenib hydrate (CHEBI:68646) has role tyrosine kinase inhibitor (CHEBI:38637)
regorafenib hydrate (CHEBI:68646) is a hydrate (CHEBI:35505)
IUPAC Name 
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide—water (1/1)
Synonyms  Source
regorafenib monohydrateChEBI
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrateChEBI
Brand Name  Source
StivargaKEGG DRUG
Manual XrefsDatabases
D10137KEGG DRUG
WO2008043446Patent
Registry NumbersSources
Reaxys:18329444Reaxys