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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1LYK

Identifiers

  • Canonical SMILES: 
    CN(C)CCOc1ccc2Oc3ccccc3C(=O)c2c1
  • InChi: 
    InChI=1S/C17H17NO3/c1-18(2)9-10-20-12-7-8-16-14(11-12)17(19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3
  • InChiKey: 
    ZMRHVXPPMFZZHV-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#8]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6](=[#8]):[#6]:2:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 171934724 PDB Logo A1LYK

RNA-SM complexes

PDB code Deposition date Reference publication
8yam Feb. 9, 2024 Parmar Shaifaly, Bume Desta Doro, Conelly Colleen, Boer Robert, Prestwood Peri R., Wang Zhen, Labuhn Henning, Sinnadurai Krishshanthi, Feri Adeline, Ouellet Jimmy, Homan Philip, Numata Tomoyuki, Schneekloth John S.. 2024. Mechanistic Analysis of Riboswitch Ligand Interactions Provides Insights into Pharmacological Control over Gene Expression preprint (bioRxiv)

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 283.12 g/mol
HBA 4
HBD 0
HBA + HBD
AlogP 2.89
TPSA 42.68
RB 4

Radar chart