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
9ec4 Nov. 13, 2024 Spradlin Savannah F, Dickerson Kyle A, Batey Robert T. . Structural and functional clues challenge the hypothesis that the yjdF riboswitch is natively regulated through broad recognition of azaaromatic compounds Nucleic Acids Research
9ec4 Nov. 13, 2024 Spradlin Savannah F, Dickerson Kyle A, Batey Robert T. . Structural and functional clues challenge the hypothesis that the yjdF riboswitch is natively regulated through broad recognition of azaaromatic compounds Nucleic Acids Research

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