HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UG1

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ncn(c2ccncc2)c1N
  • IUPAC name: 
    5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
  • InChi: 
    InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-1-3-12-4-2-6/h1-5H,10H2,(H2,11,15)
  • InChiKey: 
    JYYYJULWGCNUJZ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

91647460

RNA-SM complexes

PDB code Deposition date Reference publication
6wzr 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
6wzr 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

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