HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 7MB

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O
  • InChi: 
    InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
  • InChiKey: 
    MPASKXAEPUAMBS-WJOUQXRDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

177936 CHEMBL1096256

RNA-SM complexes

PDB code Deposition date Reference publication
5mei Nov. 15, 2016 McClary Brandon, Zinshteyn Boris, Meyer Mélanie, Jouanneau Morgan, Pellegrino Simone, Yusupova Gulnara, Schuller Anthony, Reyes Jeremy Chris P., Lu Junyan, Guo Zufeng, Ayinde Safiat, Luo Cheng, Dang Yongjun, Romo Daniel, Yusupov Marat, Green Rachel, Liu Jun O.. . Inhibition of Eukaryotic Translation by the Antitumor Natural Product Agelastatin A Cell Chemical Biology
5mei Nov. 15, 2016 McClary Brandon, Zinshteyn Boris, Meyer Mélanie, Jouanneau Morgan, Pellegrino Simone, Yusupova Gulnara, Schuller Anthony, Reyes Jeremy Chris P., Lu Junyan, Guo Zufeng, Ayinde Safiat, Luo Cheng, Dang Yongjun, Romo Daniel, Yusupov Marat, Green Rachel, Liu Jun O.. . Inhibition of Eukaryotic Translation by the Antitumor Natural Product Agelastatin A Cell Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 340.02 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 0.02
TPSA 86.60
RB 0

Radar chart