HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound J48

Identifiers

  • Canonical SMILES: 
    O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2
  • InChi: 
    InChI=1S/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+
  • InChiKey: 
    GBOMGPRBHPRGNP-OWOJBTEDSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

145946008

RNA-SM complexes

PDB code Deposition date Reference publication
6qiq Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qiq Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qir Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qir Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qir Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qir Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qit Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qit Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qit Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research
6qit Jan. 21, 2019 Mukherjee Sanjukta, Błaszczyk Leszek, Rypniewski Wojciech, Falschlunger Christoph, Micura Ronald, Murata Asako, Dohno Chikara, Nakatani Kazuhiko, Kiliszek Agnieszka. . Structural insights into synthetic ligands targeting A–A pairs in disease-related CAG RNA repeats Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 500.20 g/mol
HBA 8
HBD 3
HBA + HBD
AlogP 3.28
TPSA 144.83
RB 0

Radar chart