HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound V6T

Identifiers

  • Canonical SMILES: 
    COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C
  • InChi: 
    InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1
  • InChiKey: 
    SMSBZPALSUJZFM-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

156022791

RNA-SM complexes

PDB code Deposition date Reference publication
7oaw April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. . Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oaw April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. . Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oaw April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. . Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oaw April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. . Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 396.19 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP 3.41
TPSA 71.36
RB 5

Radar chart