HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CPF

Identifiers

  • Canonical SMILES: 
    OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
  • IUPAC name: 
    1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
  • InChi: 
    InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
  • InChiKey: 
    MYSWGUAQZAJSOK-UHFFFAOYSA-N
  • SMARTS: 
    [#8]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]2-[#6]-[#6]-2):[#6]2:[#6]:[#6](-[#7]3-[#6]-[#6]-[#7]-[#6]-[#6]-3):[#6](-[#9]):[#6]:[#6]:2:[#6]:1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

2764 CHEMBL8 DB00537

RNA-SM complexes

PDB code Deposition date Reference publication
8vty Jan. 27, 2024 Aleksandrova Elena V., Ma Cong-Xuan, Klepacki Dorota, Alizadeh Faezeh, Vázquez-Laslop Nora, Liang Jian-Hua, Polikanov Yury S., Mankin Alexander S.. . Macrolones target bacterial ribosomes and DNA gyrase and can evade resistance mechanisms Nature Chemical Biology
8vty Jan. 27, 2024 Aleksandrova Elena V., Ma Cong-Xuan, Klepacki Dorota, Alizadeh Faezeh, Vázquez-Laslop Nora, Liang Jian-Hua, Polikanov Yury S., Mankin Alexander S.. . Macrolones target bacterial ribosomes and DNA gyrase and can evade resistance mechanisms Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 331.13 g/mol
HBA 4
HBD 2
HBA + HBD
AlogP 1.58
TPSA 74.57
RB 3

Radar chart