BAY-985   Click here for help

GtoPdb Ligand ID: 10597

Synonyms: BAY985 | compound 34 [PMID: 31859507]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BAY-985 (compound 34) is an inhibitor of the IκB kinase (IKK)-related serine/threonine kinases TANK-binding kinase 1 (TBK1) and inhibitor of nuclear factor kappa B kinase subunit epsilon (IKKε) [1]. BAY-985 has been contributed to the Structural Genomics Consortium's chemical probes set as a tool compound that is made freely available to the research community to enable extended investigation of TBK1 biology and its potential as a therapeutic target.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 106.17
Molecular weight 553.25
XLogP 4.13
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCN(CC1)C(c1ccnc(c1)Nc1nc2c([nH]1)cc(cc2)c1ncnc(c1)N(C)C)C)CC(F)(F)F
Isomeric SMILES O=C(N1CCN(CC1)[C@@H](c1ccnc(c1)Nc1nc2c([nH]1)cc(cc2)c1ncnc(c1)N(C)C)C)CC(F)(F)F
InChI InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1
Immunopharmacology Comments
TBK1 maintains T cell homeostasis and promotes immune tolerance (negatively regulating autoimmunity and antitumor immunity) and these important roles in inflammatory signalling and cancer have led to TBK1 becoming the focus of research and pharmaceutical interest. Selective TBK1 inhibitors have proven difficult to design, but BAY-985 is one step towards the goal, and represents a probe compound that is suitably selective to allow more intense investigation of TBK1 as an oncology/inflammation target.