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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1IM2

Identifiers

  • Canonical SMILES: 
    OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC(=O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3
  • InChi: 
    InChI=1S/C30H24F3N3O5/c31-30(32,33)24-23(35-27(41-24)21-6-2-1-3-7-21)26(38)34-22-14-12-19(13-15-22)18-8-10-20(11-9-18)25(37)36-29(28(39)40)16-4-5-17-29/h1-3,6-15H,4-5,16-17H2,(H,34,38)(H,36,37)(H,39,40)
  • InChiKey: 
    KCKYDKRAHWWVSJ-UHFFFAOYSA-N
  • SMARTS: 
    [#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]2:[#7]:[#6](:[#8]:[#6]:2-[#6](-[#9])(-[#9])-[#9])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 57652094 PDB Logo A1IM2

RNA-SM complexes

PDB code Deposition date Reference publication
9gms Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research
9gms Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research
9gms Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research
9gmt Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research
9gmt Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research
9gmt Aug. 29, 2024 Griesser Tizian, Wang Rui, Angona Irene Pachon, Rogenmoser Janis, Obrist Julia, Schneider Gisbert, Sander Peter. 2025. Selective inhibition of Mycobacterium tuberculosis GpsI unveils a novel strategy to target the RNA metabolism Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 563.17 g/mol
HBA 5
HBD 3
HBA + HBD
AlogP 6.41
TPSA 121.53
RB 7

Radar chart