CHEBI:68646 - regorafenib hydrate

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ChEBI Name regorafenib hydrate
ChEBI ID CHEBI:68646
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formulae C21H15ClF4N4O3.H2O
C21H17ClF4N4O4
Net Charge 0
Average Mass 500.831
Monoisotopic Mass 500.08745
InChI InChI=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
InChIKey ZOPOQLDXFHBOIH-UHFFFAOYSA-N
SMILES C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O
Roles Classification
Biological Role(s): tyrosine kinase inhibitor
Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
hepatotoxic agent
A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 Sources
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate ChEBI
regorafenib monohydrate ChEBI
Brand Name Source
Stivarga KEGG DRUG
Manual Xrefs Databases
D10137 KEGG DRUG
WO2008043446 Patent
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Registry Number Type Source
18329444 Reaxys Registry Number Reaxys
Last Modified
10 December 2016