HARIBOSS logo

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
  • SMARTS: 
    [#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6](-[#6]-[#7+]-[#6]-[#6]4:[#6]:[#6]:[#6]5:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#8]-[#6]-[#6]/[#6]=[#6]/[#6]-[#6]-[#8]-1):[#7]:[#6]:5:[#7]:4):[#7]:[#6]:3:[#7]:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 145946008 PDB Logo J48

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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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. 2019. 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