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
Lipinski's RO5: failed Veber: failed Pfizer: failed

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

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