HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1LYL

Identifiers

  • Canonical SMILES: 
    CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1
  • InChi: 
    InChI=1S/C16H19N3O/c1-11-16-14(6-7-17-11)13-5-4-12(10-15(13)18-16)20-9-8-19(2)3/h4-7,10,18H,8-9H2,1-3H3
  • InChiKey: 
    RMAYMVOWWDYRGB-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

53324249 CHEMBL1645555

RNA-SM complexes

PDB code Deposition date Reference publication
8yan Feb. 9, 2024 Parmar Shaifaly, Bume Desta Doro, Conelly Colleen, Boer Robert, Prestwood Peri R., Wang Zhen, Labuhn Henning, Sinnadurai Krishshanthi, Feri Adeline, Ouellet Jimmy, Homan Philip, Numata Tomoyuki, Schneekloth John S.. . Mechanistic Analysis of Riboswitch Ligand Interactions Provides Insights into Pharmacological Control over Gene Expression []

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 269.15 g/mol
HBA 3
HBD 1
HBA + HBD
AlogP 2.97
TPSA 41.15
RB 4

Radar chart