compound 6j [PMID: 27219676]   

GtoPdb Ligand ID: 9230

Compound class: Synthetic organic
Comment: Compound 6j is a preclinical, orally available and selective inhibitor of discoidin domain receptor 1 (DDR1) [5]. The compound has a favourable pharmacokinetic profile.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 75.42
Molecular weight 492.19
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc3c(c2)CN(CC3C)c2cncnc2)cc(c1)C(F)(F)F
Isomeric SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc3c(c2)CN(C[C@@H]3C)c2cncnc2)cc(c1)C(F)(F)F
InChI InChI=1S/C26H23F3N6O/c1-16-11-34(23-9-30-14-31-10-23)13-19-5-18(3-4-24(16)19)25(36)33-21-6-20(26(27,28)29)7-22(8-21)35-12-17(2)32-15-35/h3-10,12,14-16H,11,13H2,1-2H3,(H,33,36)/t16-/m0/s1
InChI Key CMJJZRAAQMUAFH-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4R)-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
Database Links
GtoPdb PubChem SID 315661305
PubChem CID 121231414
Search Google for chemical match using the InChIKey CMJJZRAAQMUAFH-INIZCTEOSA-N
Search Google for chemicals with the same backbone CMJJZRAAQMUAFH
Search UniChem for chemical match using the InChIKey CMJJZRAAQMUAFH-INIZCTEOSA-N
Search UniChem for chemicals with the same backbone CMJJZRAAQMUAFH