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
1. Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H et al.. (2020)
Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor.
J Med Chem, 63 (2): 601-612. DOI: 10.1021/acs.jmedchem.9b01460 [PMID:31859507]