HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound PRL

Identifiers

  • Canonical SMILES: 
    Nc1ccc2cc3ccc(N)cc3nc2c1
  • IUPAC name: 
    acridine-3,6-diamine
  • InChi: 
    InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
  • InChiKey: 
    WDVSHHCDHLJJJR-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

7099 CHEMBL55400 DB01123

RNA-SM complexes

PDB code Deposition date Reference publication
2kd4 Jan. 2, 2009 Horowitz Eric D., Lilavivat Seth, Holladay Benjamin W., Germann Markus W., Hud Nicholas V.. . Solution Structure and Thermodynamics of 2′,5′ RNA Intercalation Journal of the American Chemical Society
2kd4 Jan. 2, 2009 Horowitz Eric D., Lilavivat Seth, Holladay Benjamin W., Germann Markus W., Hud Nicholas V.. . Solution Structure and Thermodynamics of 2′,5′ RNA Intercalation Journal of the American Chemical Society
8uta Oct. 30, 2023 Krochmal Daniel, Roman Christina, Lewicka Anna, Shao Yaming, Piccirilli Joseph A.. . Structural basis for promiscuity in ligand recognition by yjdF riboswitch Cell Discovery
8uta Oct. 30, 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 209.10 g/mol
HBA 3
HBD 2
HBA + HBD
AlogP 2.55
TPSA 64.93
RB 0

Radar chart