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Harnessing RIBOnucleic acid - Small molecules Structures

Compound VIB

Identifiers

  • Canonical SMILES: 
    Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
  • IUPAC name: 
    3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
  • InChi: 
    InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
  • InChiKey: 
    JZRWCGZRTZMZEH-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#6]1:[#7]:[#6]:[#6](-[#6]-[#7+]2:[#6]:[#16]:[#6](-[#6]-[#6]-[#8]):[#6]:2-[#6]):[#6](-[#7]):[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 1130 ChEMBL Logo CHEMBL1547 PDB Logo VIB DrugBank Logo DB00152

RNA-SM complexes

PDB code Deposition date Reference publication
4nyg Dec. 10, 2013 Warner Katherine Deigan, Homan Philip, Weeks Kevin M., Smith Alison G., Abell Chris, Ferré-D’Amaré Adrian R.. 2014. Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically Chemistry & Biology
7td7 Dec. 30, 2021 Zeller Meredith J., Nuthanakanti Ashok, Li Kelin, Aubé Jeffrey, Serganov Alexander, Weeks Kevin M.. 2022. Subsite Ligand Recognition and Cooperativity in the TPP Riboswitch: Implications for Fragment-Linking in RNA Ligand Discovery ACS Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 265.11 g/mol
HBA 5
HBD 2
HBA + HBD
AlogP 0.61
TPSA 75.91
RB 4

Radar chart