HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound P12

Identifiers

  • Canonical SMILES: 
    COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
  • IUPAC name: 
    1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium
  • InChi: 
    InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2
  • InChiKey: 
    XWWAFELYNPUCDX-UHFFFAOYSA-P

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

21145409

RNA-SM complexes

PDB code Deposition date Reference publication
1uui Dec. 19, 2003 Davis Ben, Afshar Mohammad, Varani Gabriele, Murchie Alastair I.H., Karn Jonathan, Lentzen Georg, Drysdale Martin, Bower Justin, Potter Andrew J., Starkey Ian D., Swarbrick Terry, Aboul-ela Fareed. . Rational Design of Inhibitors of HIV-1 TAR RNA through the Stabilisation of Electrostatic “Hot Spots” Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 323.23 g/mol
HBA 3
HBD 4
HBA + HBD
AlogP -1.70
TPSA 103.65
RB 7

Radar chart