HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound QAX

Identifiers

  • Canonical SMILES: 
    COc1cc2c(O)ncnc2cc1OCCCN3CCCCC3
  • IUPAC name: 
    6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
  • InChi: 
    InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
  • InChiKey: 
    DMNQXENATQIQBJ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11012569

RNA-SM complexes

PDB code Deposition date Reference publication
8d2b May 28, 2022 Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. . Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences
8d2b May 28, 2022 Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. . Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 317.17 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 2.60
TPSA 67.71
RB 6

Radar chart