HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound YB3

Identifiers

  • Canonical SMILES: 
    CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4
  • InChi: 
    InChI=1S/C21H21FN6/c1-14-12-28-13-16(10-18(22)21(28)24-14)20-23-11-15-9-17(3-4-19(15)25-20)27-7-5-26(2)6-8-27/h3-4,9-13H,5-8H2,1-2H3
  • InChiKey: 
    BAUHPLMKUXWNJQ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

138958586

RNA-SM complexes

PDB code Deposition date Reference publication
8r8p Nov. 29, 2023 Malard Florian, Wolter Antje C, Marquevielle Julien, Morvan Estelle, Ecoutin Agathe, Rüdisser Simon H, Allain Frédéric H T, Campagne Sebastien. . The diversity of splicing modifiers acting on A-1 bulged 5′-splice sites reveals rules for rational drug design Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 376.18 g/mol
HBA 6
HBD 0
HBA + HBD
AlogP 3.14
TPSA 49.56
RB 2

Radar chart