HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 2QC

Identifiers

  • Canonical SMILES: 
    NCc1ccc(cc1)c2csnn2
  • IUPAC name: 
    1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
  • InChi: 
    InChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
  • InChiKey: 
    FWSCINFUBQNPJM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

2737288 CHEMBL3775458

RNA-SM complexes

PDB code Deposition date Reference publication
4nyb Dec. 10, 2013 Warner Katherine Deigan, Homan Philip, Weeks Kevin M., Smith Alison G., Abell Chris, Ferré-D’Amaré Adrian R.. . Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 191.05 g/mol
HBA 4
HBD 1
HBA + HBD
AlogP 1.66
TPSA 51.80
RB 2

Radar chart