HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3K8

Identifiers

  • Canonical SMILES: 
    COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1
  • IUPAC name: 
    (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
  • InChi: 
    InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
  • InChiKey: 
    RSHYSOGXGSUUIJ-OAHLLOKOSA-N
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6]3-[#6]-[#7]4-[#6]-[#6]-[#6]-[#6]-[#6@@H]-4-[#6]-[#6]:3:[#6]3:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:[#6]:3:[#6]:2:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

92765 CHEMBL198075

RNA-SM complexes

PDB code Deposition date Reference publication
4u55 July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u55 July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 377.20 g/mol
HBA 4
HBD 0
HBA + HBD
AlogP 4.93
TPSA 30.93
RB 3

Radar chart