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CHEBI:191410 - DDR1-IN-2

ChEBI IDCHEBI:191410
ChEBI NameDDR1-IN-2
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 primary amino group of N3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-4-methylbenzene-1,3-diamine. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 47 nM and 145 nM, respectively.
Last Modified20 May 2022
Submitterslaulederkind
DownloadsMolfile
FormulaC31H35F3N6O2
Net Charge0
Average Mass580.655
Monoisotopic Mass580.27736
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5nccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
InChIKeyPBHDCPWPSOSGGD-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-2 (CHEBI:191410) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
DDR1-IN-2 (CHEBI:191410) is a (trifluoromethyl)benzenes (CHEBI:83565)
DDR1-IN-2 (CHEBI:191410) is a N-alkylpiperazine (CHEBI:46845)
DDR1-IN-2 (CHEBI:191410) is a aromatic ether (CHEBI:35618)
DDR1-IN-2 (CHEBI:191410) is a benzamides (CHEBI:22702)
DDR1-IN-2 (CHEBI:191410) is a pyrrolopyridine (CHEBI:46771)
DDR1-IN-2 (CHEBI:191410) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
4-[(4-ethylpiperazin-1-yl)methyl]-N-(3-{[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]amino}-4-methylphenyl)-3-(trifluoromethyl)benzamide
Synonym  Source
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamideIUPAC
Manual XrefsDatabases
34955219ChemSpider
Registry NumbersSources
CAS:1315329-35-1ChEBI
Citations