HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HLV

Identifiers

  • Canonical SMILES: 
    NCCOc1ccc2oc3ccccc3c2c1
  • IUPAC name: 
    2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
  • InChi: 
    InChI=1S/C14H13NO2/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h1-6,9H,7-8,15H2
  • InChiKey: 
    LFVBNMSDBXKNRO-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

24206108

RNA-SM complexes

PDB code Deposition date Reference publication
6e1s July 10, 2018 Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. . Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure Nature Communications
6e1t July 10, 2018 Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. . Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 227.10 g/mol
HBA 3
HBD 1
HBA + HBD
AlogP 2.92
TPSA 48.39
RB 3

Radar chart