HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CTI

Identifiers

  • Canonical SMILES: 
    COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
  • IUPAC name: 
    1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
  • InChi: 
    InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
  • InChiKey: 
    LLEJIEBFSOEYIV-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

2703 CHEMBL13045 DB17024

RNA-SM complexes

PDB code Deposition date Reference publication
8uiw Oct. 10, 2023 Krochmal Daniel, Roman Christina, Lewicka Anna, Shao Yaming, Piccirilli Joseph A.. . Structural basis for promiscuity in ligand recognition by yjdF riboswitch Cell Discovery
8uiw Oct. 10, 2023 Krochmal Daniel, Roman Christina, Lewicka Anna, Shao Yaming, Piccirilli Joseph A.. . Structural basis for promiscuity in ligand recognition by yjdF riboswitch Cell Discovery

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 348.12 g/mol
HBA 4
HBD 0
HBA + HBD
AlogP 3.72
TPSA 40.80
RB 2

Radar chart