HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1BB1

Identifiers

  • Canonical SMILES: 
    CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3(Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C)c6ccc(OC)cc6
  • IUPAC name: 
    (3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide
  • InChi: 
    InChI=1S/C31H33N3O7/c1-18-32-30-26-23(39-5)16-22(38-4)17-24(26)41-29(30,20-12-14-21(37-3)15-13-20)25(19-10-8-7-9-11-19)27(31(30,36)33-18)28(35)34(2)40-6/h7-17,25,27,36H,1-6H3,(H,32,33)/t25-,27+,29+,30-,31-/m1/s1
  • InChiKey: 
    GEGBQVSIWBLDJE-GRNIXUCMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

145712379 CHEMBL5268659

RNA-SM complexes

PDB code Deposition date Reference publication
9dts Oct. 1, 2024 Conley James F., Brown Lauren E., McNeely James H., Pelletier Jerry, Porco John A., Allen Karen N.. . Structural Basis for the Improved RNA Clamping of Amidino-Rocaglates to eIF4A1 ACS Omega
9dts Oct. 1, 2024 Conley James F., Brown Lauren E., McNeely James H., Pelletier Jerry, Porco John A., Allen Karen N.. . Structural Basis for the Improved RNA Clamping of Amidino-Rocaglates to eIF4A1 ACS Omega
9dts Oct. 1, 2024 Conley James F., Brown Lauren E., McNeely James H., Pelletier Jerry, Porco John A., Allen Karen N.. . Structural Basis for the Improved RNA Clamping of Amidino-Rocaglates to eIF4A1 ACS Omega
9dts Oct. 1, 2024 Conley James F., Brown Lauren E., McNeely James H., Pelletier Jerry, Porco John A., Allen Karen N.. . Structural Basis for the Improved RNA Clamping of Amidino-Rocaglates to eIF4A1 ACS Omega

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 559.23 g/mol
HBA 9
HBD 2
HBA + HBD
AlogP 3.34
TPSA 111.08
RB 7

Radar chart