HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HMJ

Identifiers

  • Canonical SMILES: 
    CN(C)CCOc1ccc2oc3ccccc3c2c1
  • IUPAC name: 
    2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
  • InChi: 
    InChI=1S/C16H17NO2/c1-17(2)9-10-18-12-7-8-16-14(11-12)13-5-3-4-6-15(13)19-16/h3-8,11H,9-10H2,1-2H3
  • InChiKey: 
    GQEGJXFTHBKSKR-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137700761

RNA-SM complexes

PDB code Deposition date Reference publication
6e1u 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 255.13 g/mol
HBA 3
HBD 0
HBA + HBD
AlogP 3.53
TPSA 25.61
RB 4

Radar chart