HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UG4

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ncn(c2cccnc2)c1N
  • IUPAC name: 
    5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
  • InChi: 
    InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-2-1-3-12-4-6/h1-5H,10H2,(H2,11,15)
  • InChiKey: 
    WZVCHXNAUQIDJM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

86812191

RNA-SM complexes

PDB code Deposition date Reference publication
6wzs May 14, 2020 Tran Brandon, Pichling Patricio, Tenney Logan, Connelly Colleen M., Moon Michelle H., Ferré-D’Amaré Adrian R., Schneekloth John S., Jones Christopher P.. . Parallel Discovery Strategies Provide a Basis for Riboswitch Ligand Design Cell Chemical Biology
6wzs May 14, 2020 Tran Brandon, Pichling Patricio, Tenney Logan, Connelly Colleen M., Moon Michelle H., Ferré-D’Amaré Adrian R., Schneekloth John S., Jones Christopher P.. . Parallel Discovery Strategies Provide a Basis for Riboswitch Ligand Design Cell Chemical Biology
8vqv Jan. 19, 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 203.08 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP -0.05
TPSA 99.82
RB 2

Radar chart