HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UCX

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC#C)n3
  • IUPAC name: 
    (3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
  • InChi: 
    InChI=1S/C30H38FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h1,6,9,11-12,15,18-19,21-23,25,28,35H,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1
  • InChiKey: 
    ZFRIDGLVADEYAZ-CLECSTCYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

168354936

RNA-SM complexes

PDB code Deposition date Reference publication
8e32 Aug. 16, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 555.27 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 3.31
TPSA 121.97
RB 2

Radar chart