EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189867 - DDR1-IN-1

ChEBI IDCHEBI:189867
ChEBI NameDDR1-IN-1
Stars
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 5-(5-amino-2-methylphenoxy)-1,3-dihydro-2H-indol-2-one. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 105 nM and 413 nM, respectively.
Last Modified20 April 2022
Submitterslaulederkind
DownloadsMolfile
FormulaC30H31F3N4O3
Net Charge0
Average Mass552.597
Monoisotopic Mass552.23483
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyAOZPVMOOEJAZGK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
ChEBI Ontology
Outgoing Relation(s)
DDR1-IN-1 (CHEBI:189867) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
DDR1-IN-1 (CHEBI:189867) is a (trifluoromethyl)benzenes (CHEBI:83565)
DDR1-IN-1 (CHEBI:189867) is a N-alkylpiperazine (CHEBI:46845)
DDR1-IN-1 (CHEBI:189867) is a aromatic ether (CHEBI:35618)
DDR1-IN-1 (CHEBI:189867) is a benzamides (CHEBI:22702)
DDR1-IN-1 (CHEBI:189867) is a oxindoles (CHEBI:38459)
DDR1-IN-1 (CHEBI:189867) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
Synonyms  Source
N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)benzamideSUBMITTER
4-((4-ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-(2-oxoindolin-5-yloxy)phenyl)-3-(trifluoromethyl)benzamideChEBI
Manual XrefsDatabases
DI1PDBeChem
32490190ChemSpider
Registry NumbersSources
CAS:1449685-96-4SUBMITTER
Citations