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CHEBI:68647 - regorafenib

Default Structure
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:
hepatotoxic agent  A role played by a chemical compound exhibiting itself through the ability to induce damage to the liver in animals.
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
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
regorafenibWHO MedNet
régorafénibWHO MedNet
regorafenibumWHO MedNet
Synonyms  Source
BAY 73-4506ChEBI
RegorafenibumChemIDplus
Manual XrefsDatabases
4654DrugCentral
D10138KEGG DRUG
LSM-1226LINCS
RegorafenibWikipedia
US2006058358Patent
WO2006125540Patent
WO2007054216Patent
WO2007068380Patent
WO2007068382Patent
WO2008043446Patent
WO2008055629Patent
WO2008058644Patent
WO2008089388Patent
WO2008089389Patent
WO2011128261Patent
WO2011130728Patent
Registry NumbersSources
Reaxys:14359949Reaxys
CAS:755037-03-7ChemIDplus
CAS:755037-03-7KEGG DRUG
Citations