HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound Y53

Identifiers

  • Canonical SMILES: 
    CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4
  • InChi: 
    InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
  • InChiKey: 
    STWTUEAWRAIWJG-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135565042 CHEMBL4290141 DB14918

RNA-SM complexes

PDB code Deposition date Reference publication
8r63 Nov. 20, 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 393.22 g/mol
HBA 6
HBD 3
HBA + HBD
AlogP 3.93
TPSA 95.95
RB 4

Radar chart