HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound FH8

Identifiers

  • Canonical SMILES: 
    CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1
  • InChi: 
    InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1
  • InChiKey: 
    YMZMTOFQCVHHFB-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

2762603

RNA-SM complexes

PDB code Deposition date Reference publication
6gzk July 4, 2018 Duchardt-Ferner Elke, Juen Michael, Bourgeois Benjamin, Madl Tobias, Kreutz Christoph, Ohlenschläger Oliver, Wöhnert Jens. . Structure of an RNA aptamer in complex with the fluorophore tetramethylrhodamine Nucleic Acids Research
6gzr July 5, 2018 Duchardt-Ferner Elke, Juen Michael, Bourgeois Benjamin, Madl Tobias, Kreutz Christoph, Ohlenschläger Oliver, Wöhnert Jens. . Structure of an RNA aptamer in complex with the fluorophore tetramethylrhodamine Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.16 g/mol
HBA 4
HBD 2
HBA + HBD
AlogP 3.70
TPSA 93.99
RB 4

Radar chart