HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound H8T

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3
  • InChi: 
    InChI=1S/C28H33N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5-10,12-13,16-17,19-20,26,32H,11,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
  • InChiKey: 
    CNTGCXRBDCXZRN-FQTGFAPKSA-N
  • SMARTS: 
    [#6]-[#6](-[#6])-[#6@H]1-[#8]-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#7]:2-[#6](=[#8])-[#6]2:[#6]:[#8]:[#6](-[#6]-[#6](=[#8])-[#6]-[#6@H](-[#8])/[#6]=[#6](-[#6])/[#6]=[#6]/[#6]-[#7]-[#6](=[#8])/[#6]=[#6]/[#6@H]-1-[#6]):[#7]:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 5496650 PDB Logo H8T

RNA-SM complexes

PDB code Deposition date Reference publication
6i9r Nov. 25, 2018 Sighel Denise, Notarangelo Michela, Aibara Shintaro, Re Angela, Ricci Gianluca, Guida Marianna, Soldano Alessia, Adami Valentina, Ambrosini Chiara, Broso Francesca, Rosatti Emanuele Filiberto, Longhi Sara, Buccarelli Mariachiara, D’Alessandris Quintino G., Giannetti Stefano, Pacioni Simone, Ricci-Vitiani Lucia, Rorbach Joanna, Pallini Roberto, Roulland Sandrine, Amunts Alexey, Mancini Ines, Modelska Angelika, Quattrone Alessandro. 2021. Inhibition of mitochondrial translation suppresses glioblastoma stem cell growth Cell Reports

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 523.23 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 3.03
TPSA 140.73
RB 1

Radar chart