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Harnessing RIBOnucleic acid - Small molecules Structures

Compound MQC

Identifiers

  • Canonical SMILES: 
    COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1
  • IUPAC name: 
    4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
  • InChi: 
    InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)
  • InChiKey: 
    FPVZIQCHGNLJIP-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#7]-[#6]2:[#6]:[#6](-[#6]):[#7]:[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:2:3)-[#6](-[#7])=[#7]):[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 146036029 PDB Logo MQC

RNA-SM complexes

PDB code Deposition date Reference publication
6va3 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
9cpd July 18, 2024 Chen Jonathan L., Taghavi Amirhossein, Frank Alexander J., Fountain Matthew A., Choudhary Shruti, Roy Soma, Childs-Disney Jessica L., Disney Matthew D.. 2024. NMR structures of small molecules bound to a model of a CUG RNA repeat expansion Bioorganic & Medicinal Chemistry Letters
9dln Sept. 11, 2024 No publication

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 306.15 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 3.58
TPSA 84.02
RB 4

Radar chart