CHEBI:191410 - DDR1-IN-2

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ChEBI Name DDR1-IN-2
ChEBI ID CHEBI:191410
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Stan Laulederkind
Supplier Information
Download Molfile XML SDF
Formula C31H35F3N6O2
Net Charge 0
Average Mass 580.656
Monoisotopic Mass 580.27736
InChI InChI=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)
InChIKey PBHDCPWPSOSGGD-UHFFFAOYSA-N
SMILES CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NCC3=C(OC)C4=C(NC=C4)N=C3)=C2)C(F)(F)F)CC1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)benzamide IUPAC
Manual Xref Database
34955219 ChemSpider
View more database links
Registry Number Type Source
1315329-35-1 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
23899692 PubMed citation SUBMITTER
25569119 PubMed citation Europe PMC
Last Modified
20 May 2022