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
  • SMARTS: 
    [#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]2:[#7](:[#6]:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]):[#6](=[#8]):[#6]:2:[#6]:[#6]:1-[#9])-[#6]1-[#6]-[#6]-1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

157049300

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
8i43 Jan. 18, 2023 Ichijo Rika, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3′ adjacent to the bulged residues Frontiers in Molecular Biosciences
8i44 Jan. 18, 2023 Ichijo Rika, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3′ adjacent to the bulged residues Frontiers in Molecular Biosciences
8i45 Jan. 18, 2023 Ichijo Rika, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3′ adjacent to the bulged residues Frontiers in Molecular Biosciences
8i46 Jan. 18, 2023 Ichijo Rika, Kamimura Takashi, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3′ adjacent to the bulged residues Frontiers in Molecular Biosciences
9io0 July 8, 2024 Ichijo Rika, Kawai Gota. . Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge Biochemistry
9io1 July 8, 2024 Ichijo Rika, Kawai Gota. . Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge Biochemistry
9ior July 9, 2024 Ichijo Rika, Kawai Gota. . Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge Biochemistry
9ios July 9, 2024 Ichijo Rika, Kawai Gota. . Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge Biochemistry
9iou July 9, 2024 Ichijo Rika, Kawai Gota. . Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge Biochemistry
9u6z March 23, 2025 Ichijo Rika, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of the bulged residues The Journal of Biochemistry
9u70 March 23, 2025 Ichijo Rika, Kawai Gota. . Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of the bulged residues The Journal of Biochemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.27 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP 2.30
TPSA 60.82
RB 8

Radar chart