HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound MGR

Identifiers

  • Canonical SMILES:
    CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
  • IUPAC name:
    N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
  • InChi:
    InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
  • InChiKey:
    VFCNQNZNPKRXIT-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


11295

CHEMBL1181633

DB03895

RNA-SM complexes

PDB code Deposition date Reference publication
1q8n Aug. 21, 2003 Flinders Jeremy, DeFina Steven C., Brackett David M., Baugh Chris, Wilson Charles, Dieckmann Thorsten. . Recognition of Planar and Nonplanar Ligands in the Malachite Green-RNA Aptamer Complex ChemBioChem

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 329.20 g/mol
HBA 1
HBD 0
HBA + HBD
AlogP 4.39
TPSA 6.25
RB 3

Radar chart