MPI-0485520   

GtoPdb Ligand ID: 9580

Synonyms: MPC-9528 | MPI-485520
Compound class: Synthetic organic
Comment: MPI-0485520 (MPC-9528) is a potent and highly selective small molecule inhibitor TBK1/ and IKKε. It is one of 80 structures claimed in Domainex's patent WO2012010826, where it is referred to as DMX-14 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 93.94
Molecular weight 396.17
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1ccc2c(c1)CC(=O)N2
Isomeric SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1ccc2c(c1)CC(=O)N2
InChI InChI=1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28)
InChI Key DHPSFJYFPJRCTN-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel