HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound J4H

Identifiers

  • Canonical SMILES: 
    O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2
  • InChi: 
    InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1
  • InChiKey: 
    XPQLVLKMYDQLQU-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

145946009

RNA-SM complexes

PDB code Deposition date Reference publication
6qiv Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 517.23 g/mol
HBA 9
HBD 4
HBA + HBD
AlogP 2.32
TPSA 156.86
RB 0

Radar chart