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Harnessing RIBOnucleic acid - Small molecules Structures

Compound QSY

Identifiers

  • Canonical SMILES: 
    COc1ccc2[nH]c3C(=O)N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1
  • IUPAC name: 
    N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
  • InChi: 
    InChI=1S/C21H28N4O2/c1-24(15-7-4-3-5-8-15)11-6-12-25-14-22-19-17-13-16(27-2)9-10-18(17)23-20(19)21(25)26/h9-10,13-15,23H,3-8,11-12H2,1-2H3/p+1
  • InChiKey: 
    ZZYFLPWOLNEUGF-UHFFFAOYSA-O
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#7]:[#6]3:[#6](=[#8]):[#7](-[#6]-[#6]-[#6]-[#7+](-[#6])-[#6]4-[#6]-[#6]-[#6]-[#6]-[#6]-4):[#6]:[#7]:[#6]:3:[#6]:2:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 146036030 PDB Logo QSY

RNA-SM complexes

PDB code Deposition date Reference publication
6va4 Dec. 16, 2019 Chen Jonathan L., Zhang Peiyuan, Abe Masahito, Aikawa Haruo, Zhang Liying, Frank Alexander J., Zembryski Timothy, Hubbs Christopher, Park HaJeung, Withka Jane, Steppan Claire, Rogers Lucy, Cabral Shawn, Pettersson Martin, Wager Travis T., Fountain Matthew A., Rumbaugh Gavin, Childs-Disney Jessica L., Disney Matthew D.. 2020. Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing Journal of the American Chemical Society

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 369.23 g/mol
HBA 3
HBD 2
HBA + HBD
AlogP 2.12
TPSA 64.35
RB 6

Radar chart