HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1AD3

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ncn(c2cnc3ncccc3c2)c1N
  • IUPAC name: 
    (1M)-5-amino-1-(1,8-naphthyridin-3-yl)-1H-imidazole-4-carboxamide
  • InChi: 
    InChI=1S/C12H10N6O/c13-10-9(11(14)19)17-6-18(10)8-4-7-2-1-3-15-12(7)16-5-8/h1-6H,13H2,(H2,14,19)
  • InChiKey: 
    XEVIHIZMGQWKDF-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

175668032

RNA-SM complexes

PDB code Deposition date Reference publication
8vvj Jan. 31, 2024 Fullenkamp Christopher R., Mehdi Shams, Jones Christopher P., Tenney Logan, Pichling Patricio, Prestwood Peri R., Ferré‐D'Amaré Adrian R., Tiwary Pratyush, Schneekloth John S.. . Machine Learning‐Augmented Molecular Dynamics Simulations (MD) Reveal Insights Into the Disconnect Between Affinity and Activation of ZTP Riboswitch Ligands Angewandte Chemie International Edition

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 254.09 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP 0.50
TPSA 112.71
RB 2

Radar chart