HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 74G

Identifiers

  • Canonical SMILES: 
    C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16
  • IUPAC name: 
    4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
  • InChi: 
    InChI=1S/C38H50N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1
  • InChiKey: 
    BXBHTLUUPXOIJA-SDUHKGLLSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

126970819

RNA-SM complexes

PDB code Deposition date Reference publication
5v3f March 7, 2017 Trachman Robert J, Demeshkina Natalia A, Lau Matthew W L, Panchapakesan Shanker Shyam S, Jeng Sunny C Y, Unrau Peter J, Ferré-D'Amaré Adrian R. . Structural basis for high-affinity fluorophore binding and activation by RNA Mango Nature Chemical Biology
5v3f March 7, 2017 Trachman Robert J, Demeshkina Natalia A, Lau Matthew W L, Panchapakesan Shanker Shyam S, Jeng Sunny C Y, Unrau Peter J, Ferré-D'Amaré Adrian R. . Structural basis for high-affinity fluorophore binding and activation by RNA Mango Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 751.33 g/mol
HBA 9
HBD 4
HBA + HBD
AlogP 3.15
TPSA 134.14
RB 21

Radar chart