HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound RD8

Identifiers

  • Canonical SMILES: 
    CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4c[nH]nn4)cc3
  • IUPAC name: 
    N-({(5S)-3-[2-fluoro-4'-({[(1H-1,2,3-triazol-4-yl)methyl]amino}methyl)[1,1'-biphenyl]-4-yl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
  • InChi: 
    InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1
  • InChiKey: 
    BTTNOGHPGJANSW-IBGZPJMESA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11224409 CHEMBL455461 DB12339

RNA-SM complexes

PDB code Deposition date Reference publication
6wqq April 29, 2020 Wright Alexander, Deane-Alder Kieran, Marschall Edward, Bamert Rebecca, Venugopal Hari, Lithgow Trevor, Lupton David W., Belousoff Matthew J.. . Characterization of the Core Ribosomal Binding Region for the Oxazolidone Family of Antibiotics Using Cryo-EM ACS Pharmacology & Translational Science
7s1j Sept. 2, 2021 Tsai Kaitlyn, Stojković Vanja, Lee D. John, Young Iris D., Szal Teresa, Klepacki Dorota, Vázquez-Laslop Nora, Mankin Alexander S., Fraser James S., Fujimori Danica Galonić. . Structural basis for context-specific inhibition of translation by oxazolidinone antibiotics Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 438.18 g/mol
HBA 6
HBD 3
HBA + HBD
AlogP 2.36
TPSA 112.24
RB 8

Radar chart