HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HNG

Identifiers

  • Canonical SMILES: 
    NCc1c[nH]c2NC(=NC(=O)c12)N
  • IUPAC name: 
    2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
  • InChi: 
    InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
  • InChiKey: 
    MEYMBLGOKYDGLZ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

171 CHEMBL1235432 DB03304

RNA-SM complexes

PDB code Deposition date Reference publication
6e1w July 10, 2018 Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. . Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 179.08 g/mol
HBA 4
HBD 4
HBA + HBD
AlogP -0.71
TPSA 113.58
RB 1

Radar chart