HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UEC

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(=O)NCCn4cc(nn4)c5ccncc5)n3
  • IUPAC name: 
    2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
  • InChi: 
    InChI=1S/C38H47FN8O7/c1-24(2)36-27(19-34(50)42-15-17-46-22-30(44-45-46)26-10-13-40-14-11-26)8-9-33(49)41-12-4-6-25(3)18-29(48)20-28(39)21-35-43-31(23-53-35)37(51)47-16-5-7-32(47)38(52)54-36/h4,6,8-11,13-14,18,22-24,27-29,32,36,48H,5,7,12,15-17,19-21H2,1-3H3,(H,41,49)(H,42,50)/b6-4+,9-8+,25-18+/t27-,28+,29+,32+,36+/m0/s1
  • InChiKey: 
    ZKKDHTKKKXTJNA-MYNZRUMZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

155404051

RNA-SM complexes

PDB code Deposition date Reference publication
8e36 Aug. 16, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 746.36 g/mol
HBA 12
HBD 3
HBA + HBD
AlogP 3.14
TPSA 194.67
RB 7

Radar chart