HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound BER

Identifiers

  • Canonical SMILES:
    COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
  • IUPAC name:
    9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium
  • InChi:
    InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
  • InChiKey:
    YBHILYKTIRIUTE-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


2353

CHEMBL295124

DB04115

RNA-SM complexes

PDB code Deposition date Reference publication
7a3y Aug. 19, 2020

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 336.12 g/mol
HBA 4
HBD 0
HBA + HBD
AlogP 3.10
TPSA 40.80
RB 2

Radar chart