HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TEP

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N(C)c2nc[nH]c2C1=O
  • IUPAC name: 
    1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • InChi: 
    InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
  • InChiKey: 
    ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

2153 CHEMBL190 DB00277

RNA-SM complexes

PDB code Deposition date Reference publication
1eht March 20, 1997 Zimmermann Grant R., Jenison Robert D., Wick Catherine L., Simorre Jean-Pierre, Pardi Arthur. . Interlocking structural motifs mediate molecular discrimination by a theophylline-binding RNA Nature Structural Biology
1o15 Oct. 21, 2002 Clore G. Marius, Kuszewski John. . Improving the Accuracy of NMR Structures of RNA by Means of Conformational Database Potentials of Mean Force as Assessed by Complete Dipolar Coupling Cross-Validation Journal of the American Chemical Society
8d28 May 28, 2022 Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. . Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences
8d28 May 28, 2022 Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. . Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 180.07 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP -1.04
TPSA 72.68
RB 0

Radar chart