HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1IWA

Identifiers

  • Canonical SMILES: 
    CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC#C)cc2
  • InChi: 
    InChI=1S/C16H19NO4/c1-3-8-20-13-6-4-12(5-7-13)9-14-16(21-11(2)18)15(19)10-17-14/h1,4-7,14-17,19H,8-10H2,2H3/t14-,15+,16+/m1/s1
  • InChiKey: 
    ZCMDJPGGPUGBJT-PMPSAXMXSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
9hl9 Dec. 4, 2024 Bora Bhowal Kajumee, Nguyen Anh Minh Thao, Ibarra-Meneses Ana Victoria, Brito Lira Andressa, Rajan K. Shanmugha, Castaño Jesus D., Beaudry Francis, Bashan Anat, Fernandez-Prada Christopher, Olivier Martin, Yonath Ada, Lubell William D.. . p -Alkoxy-Substituted Anisomycins with Potent Anti-Trypanosomiasis Activity and Expanded Modes of Action Journal of Medicinal Chemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 289.13 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP 0.51
TPSA 67.79
RB 5

Radar chart