HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TFX

Identifiers

  • Canonical SMILES: 
    CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C
  • IUPAC name: 
    2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium
  • InChi: 
    InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
  • InChiKey: 
    FXEKRIDRIFBJOR-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16954 CHEMBL57267

RNA-SM complexes

PDB code Deposition date Reference publication
6e81 July 27, 2018 Sjekloća Ljiljana, Ferré-D’Amaré Adrian R.. . Binding between G Quadruplexes at the Homodimer Interface of the Corn RNA Aptamer Strongly Activates Thioflavin T Fluorescence Cell Chemical Biology
6e82 July 27, 2018 Sjekloća Ljiljana, Ferré-D’Amaré Adrian R.. . Binding between G Quadruplexes at the Homodimer Interface of the Corn RNA Aptamer Strongly Activates Thioflavin T Fluorescence Cell Chemical Biology
8eyw Oct. 28, 2022 Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. . Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications
8eyw Oct. 28, 2022 Passalacqua Luiz F. M., Starich Mary R., Link Katie A., Wu Jiahui, Knutson Jay R., Tjandra Nico, Jaffrey Samie R., Ferré-D’Amaré Adrian R.. . Co-crystal structures of the fluorogenic aptamer Beetroot show that close homology may not predict similar RNA architecture Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 283.13 g/mol
HBA 2
HBD 0
HBA + HBD
AlogP 3.77
TPSA 7.12
RB 2

Radar chart