HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HMV

Identifiers

  • Canonical SMILES: 
    CN(C)CCOc1ccc2[nH]c3ccccc3c2c1
  • IUPAC name: 
    2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
  • InChi: 
    InChI=1S/C16H18N2O/c1-18(2)9-10-19-12-7-8-16-14(11-12)13-5-3-4-6-15(13)17-16/h3-8,11,17H,9-10H2,1-2H3
  • InChiKey: 
    IIXIJWXGDDCXBA-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137700762

RNA-SM complexes

PDB code Deposition date Reference publication
6e1v July 10, 2018 Connelly Colleen M., Numata Tomoyuki, Boer Robert E., Moon Michelle H., Sinniah Ranu S., Barchi Joseph J., Ferré-D’Amaré Adrian R., Schneekloth John S.. . Synthetic ligands for PreQ1 riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 254.14 g/mol
HBA 2
HBD 1
HBA + HBD
AlogP 3.26
TPSA 28.26
RB 4

Radar chart