HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ULR

Identifiers

  • Canonical SMILES: 
    CC[C@H]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3
  • InChi: 
    InChI=1S/C20H23FN6O/c1-3-14-11-26(7-6-22-14)15-4-5-16(17(21)8-15)20(28)25-18-12-27-10-13(2)24-19(27)9-23-18/h4-5,8-10,12,14,22H,3,6-7,11H2,1-2H3,(H,25,28)/t14-/m0/s1
  • InChiKey: 
    FWJHZBXJJJTEFO-AWEZNQCLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

118609705 CHEMBL4075534

RNA-SM complexes

PDB code Deposition date Reference publication
8cf2 Feb. 2, 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 382.19 g/mol
HBA 6
HBD 2
HBA + HBD
AlogP 2.62
TPSA 74.56
RB 4

Radar chart