HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 53D

Identifiers

  • Canonical SMILES:
    CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
  • InChi:
    InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
  • InChiKey:
    SJAQLOUTDAIPJJ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
7fhi July 29, 2021 Nagano Konami, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative and RNAs with a single bulge The Journal of Biochemistry
7fj0 Aug. 2, 2021 Nagano Konami, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative and RNAs with a single bulge The Journal of Biochemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.27 g/mol
HBA 6
HBD 1
HBA + HBD
AlogP 2.30
TPSA 60.82
RB 8

Radar chart