HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound ROS

Identifiers

  • Canonical SMILES:
    CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1
  • IUPAC name:
    N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium
  • InChi:
    InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
  • InChiKey:
    NGSXFKKYKWBNPO-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


2762681

CHEMBL1235717

RNA-SM complexes

PDB code Deposition date Reference publication
1f1t May 19, 2000 Baugh Christopher, Grate Dilârâ, Wilson Charles. . 2.8 Å crystal structure of the malachite green aptamer 1 1Edited by J. A. Doudna Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 343.18 g/mol
HBA 2
HBD 0
HBA + HBD
AlogP 4.30
TPSA 19.39
RB 2

Radar chart