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Harnessing RIBOnucleic acid - Small molecules Structures

Compound KKL

Identifiers

  • Canonical SMILES: 
    Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C
  • IUPAC name: 
    4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
  • InChi: 
    InChI=1S/C17H12N4O2/c1-2-11-3-5-13(6-4-11)16-20-21-17(23-16)19-15(22)12-7-9-14(18)10-8-12/h1,3-10H,18H2,(H,19,21,22)
  • InChiKey: 
    FIEDYLNUYGEAJG-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]1:[#8]:[#6](:[#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 155490973 PDB Logo KKL

RNA-SM complexes

PDB code Deposition date Reference publication
6om6 April 18, 2019 Aron Zachary D., Mehrani Atousa, Hoffer Eric D., Connolly Kristie L., Srinivas Pooja, Torhan Matthew C., Alumasa John N., Cabrera Mynthia, Hosangadi Divya, Barbor Jay S., Cardinale Steven C., Kwasny Steven M., Morin Lucas R., Butler Michelle M., Opperman Timothy J., Bowlin Terry L., Jerse Ann, Stagg Scott M., Dunham Christine M., Keiler Kenneth C.. 2021. trans-Translation inhibitors bind to a novel site on the ribosome and clear Neisseria gonorrhoeae in vivo Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 304.10 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP 2.55
TPSA 94.04
RB 3

Radar chart