MRT67307   Click here for help

GtoPdb Ligand ID: 8062

Synonyms: MRT-67307
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRT67307 is a non-selective inhibitor of TANK-binding kinase 1 (TBK1) [1] with utility for the study of the roles played by IKKs and IKK-related kinases in the regulation of the type I interferon response in innate immunity.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 91.41
Molecular weight 464.29
XLogP 2.88
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
Isomeric SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
InChI InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel