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Harnessing RIBOnucleic acid - Small molecules Structures

Compound W53

Identifiers

  • Canonical SMILES: 
    NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3
  • InChi: 
    InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31)
  • InChiKey: 
    CXQMELVFJVOVGR-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:2:[#7]:1)-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:2:[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 171365663 PDB Logo W53

RNA-SM complexes

PDB code Deposition date Reference publication
8qmh Sept. 22, 2023 Błaszczyk Leszek, Ryczek Marcin, Das Bimolendu, Mateja-Pluta Martyna, Bejger Magdalena, Śliwiak Joanna, Nakatani Kazuhiko, Kiliszek Agnieszka. 2024. Antisense RNA C9orf72 hexanucleotide repeat associated with amyotrophic lateral sclerosis and frontotemporal dementia forms a triplex-like structure and binds small synthetic ligand Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 430.22 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP 1.60
TPSA 158.72
RB 8

Radar chart