HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound KWL

Identifiers

  • Canonical SMILES: 
    C1CN(CCN1)c2ccncc2CNCc3ccc4nccnc4c3
  • IUPAC name: 
    1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
  • InChi: 
    InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
  • InChiKey: 
    XFJFERUVHIMWDN-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

163321817

RNA-SM complexes

PDB code Deposition date Reference publication
7tzu Feb. 16, 2022 Zeller Meredith J., Favorov Oleg, Li Kelin, Nuthanakanti Ashok, Hussein Dina, Michaud Auréliane, Lafontaine Daniel A., Busan Steven, Serganov Alexander, Aubé Jeffrey, Weeks Kevin M.. . SHAPE-enabled fragment-based ligand discovery for RNA Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 334.19 g/mol
HBA 6
HBD 2
HBA + HBD
AlogP 1.72
TPSA 65.97
RB 5

Radar chart