BAY-805   Click here for help

GtoPdb Ligand ID: 12479

Synonyms: BAY805 | compound 21 [PMID: 36802665]
Compound class: Synthetic organic
Comment: BAY-805 is a non-covalent ubiquitin-specific protease 21 (USP21) inhibitor [2]. Target engagement by BAY-805 induces NF-κB activation in a cell-based reporter assay, which supports the proposition that inhibiting USP21 will reverse its role in carcinogenesis [1].
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 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 132.01
Molecular weight 507.57
XLogP 5.38
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES CC(C)C[C@H](C(=O)NC1=NN=C(CC2=CC=C(C=C2)C#N)S1)NC(=O)C3(CCCCC3)C(F)(F)F
Isomeric SMILES CC(C)C[C@@H](NC(=O)C1(CCCCC1)C(F)(F)F)C(=O)NC2=NN=C(CC3=CC=C(C=C3)C#N)S2
InChI InChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1
1. An T, Lu Y, Yan X, Hou J. (2022)
Insights Into the Properties, Biological Functions, and Regulation of USP21.
Front Pharmacol, 13: 944089. [PMID:35846989]
2. Göricke F, Vu V, Smith L, Scheib U, Böhm R, Akkilic N, Wohlfahrt G, Weiske J, Bömer U, Brzezinka K et al.. (2023)
Discovery and Characterization of BAY-805, a Potent and Selective Inhibitor of Ubiquitin-Specific Protease USP21.
J Med Chem, 66 (5): 3431-3447. [PMID:36802665]