HARIBOSS

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

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

57652094

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. . 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. . 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. . 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. . 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. . 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. . 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