HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 0EC

Identifiers

  • Canonical SMILES: 
    COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3
  • IUPAC name: 
    6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
  • InChi: 
    InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
  • InChiKey: 
    APKHJGDGWQDBGM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

616267 CHEMBL1226

RNA-SM complexes

PDB code Deposition date Reference publication
2lwk Aug. 1, 2012 Lee Mi-Kyung, Bottini Angel, Kim Meehyein, Bardaro Michael F., Zhang Ziming, Pellecchia Maurizio, Choi Byong-Seok, Varani Gabriele. . A novel small-molecule binds to the influenza A virus RNA promoter and inhibits viral replication Chem. Commun.

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 289.15 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 0.64
TPSA 85.53
RB 3

Radar chart