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CHEBI:68647 - regorafenib

ChEBI IDCHEBI:68647
ChEBI Nameregorafenib
Stars
DefinitionA pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H15ClF4N4O3
Net Charge0
Average Mass482.821
Monoisotopic Mass482.07688
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H15ClF4N4O3/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)
InChIKeyFNHKPVJBJVTLMP-UHFFFAOYSA-N
Wikipedia
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 (CHEBI:68647) has role antineoplastic agent (CHEBI:35610)
regorafenib (CHEBI:68647) has role hepatotoxic agent (CHEBI:50908)
regorafenib (CHEBI:68647) has role tyrosine kinase inhibitor (CHEBI:38637)
regorafenib (CHEBI:68647) is a (trifluoromethyl)benzenes (CHEBI:83565)
regorafenib (CHEBI:68647) is a aromatic ether (CHEBI:35618)
regorafenib (CHEBI:68647) is a monochlorobenzenes (CHEBI:83403)
regorafenib (CHEBI:68647) is a monofluorobenzenes (CHEBI:83575)
regorafenib (CHEBI:68647) is a phenylureas (CHEBI:134043)
regorafenib (CHEBI:68647) is a pyridinecarboxamide (CHEBI:25529)
Incoming Relation(s)
regorafenib hydrate (CHEBI:68646) has part regorafenib (CHEBI:68647)
IUPAC Name 
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
INNs  Source
regorafenibKEGG DRUG
regorafenibumWHO MedNet
regorafenibWHO MedNet
régorafénibWHO MedNet
Synonyms  Source
RegorafenibumChemIDplus
BAY 73-4506ChEBI
Manual XrefsDatabases
D10138KEGG DRUG
WO2007054216Patent
WO2007068380Patent
WO2007068382Patent
WO2008043446Patent
WO2008055629Patent
WO2008058644Patent
WO2008089388Patent
WO2008089389Patent
US2006058358Patent
WO2011128261Patent
WO2011130728Patent
WO2006125540Patent
RegorafenibWikipedia
LSM-1226LINCS
4654DrugCentral
Registry NumbersSources
Reaxys:14359949Reaxys
CAS:755037-03-7KEGG DRUG
CAS:755037-03-7ChemIDplus
Citations