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CHEBI:62166 - DCC-2036

Default Structure
ChEBI IDCHEBI:62166
ChEBI NameDCC-2036
Stars
DefinitionA member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent.
Last Modified26 November 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC30H28FN7O3
Net Charge0
Average Mass553.598
Monoisotopic Mass553.22377
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIInChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKeyWVXNSAVVKYZVOE-UHFFFAOYSA-N
Roles Classification
Biological Role:
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
ChEBI Ontology
Outgoing Relation(s)
DCC-2036 (CHEBI:62166) has role tyrosine kinase inhibitor (CHEBI:38637)
DCC-2036 (CHEBI:62166) is a organofluorine compound (CHEBI:37143)
DCC-2036 (CHEBI:62166) is a phenylureas (CHEBI:134043)
DCC-2036 (CHEBI:62166) is a pyrazoles (CHEBI:26410)
DCC-2036 (CHEBI:62166) is a pyridinecarboxamide (CHEBI:25529)
DCC-2036 (CHEBI:62166) is a quinolines (CHEBI:26513)
IUPAC Name 
4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Synonym  Source
1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}ureaChEBI
Manual XrefsDatabases
LSM-6708LINCS
WO2008046003Patent
Registry NumbersSources
Reaxys:15642205Reaxys
Citations