DDR-IN-1   

GtoPdb Ligand ID: 9354

Compound class: Synthetic organic
Comment: DDR-IN-1 is a potent and selective discoidin domain receptor tyrosine kinase 1 (DDR1) inhibitor [1]. DDR1-IN-1 binds to DDR1 in the 'DFG-out' conformation and inhibits DDR1 autophosphorylation. It was a preclinical lead compound.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 73.91
Molecular weight 552.23
XLogP 4.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
Isomeric SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
InChI InChI=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)
InChI Key AOZPVMOOEJAZGK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Database Links
BindingDB Ligand 104009
CAS Registry No. 1449685-96-4 (source: PubChem)
ChEMBL Ligand CHEMBL3421914
GtoPdb PubChem SID 328083456
PubChem CID 72836888
RCSB PDB Ligand DI1
Search Google for chemical match using the InChIKey AOZPVMOOEJAZGK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AOZPVMOOEJAZGK
Search UniChem for chemical match using the InChIKey AOZPVMOOEJAZGK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AOZPVMOOEJAZGK