HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UI0

Identifiers

  • Canonical SMILES: 
    C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3CC=C)n5
  • IUPAC name: 
    (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-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-3-yl]propyl isoquinolin-3-ylcarbamate
  • InChi: 
    InChI=1S/C40H46FN5O8/c1-4-9-27-14-15-35(48)42-16-7-10-25(2)18-31(47)20-30(41)21-36-44-32(24-52-36)38(49)46-17-8-13-33(46)39(50)54-37(27)26(3)23-53-40(51)45-34-19-28-11-5-6-12-29(28)22-43-34/h4-7,10-12,14-15,18-19,22,24,26-27,30-31,33,37,47H,1,8-9,13,16-17,20-21,23H2,2-3H3,(H,42,48)(H,43,45,51)/b10-7+,15-14+,25-18+/t26-,27-,30-,31-,33-,37-/m1/s1
  • InChiKey: 
    DSEOAUQIAHJNDH-LTEKMTOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

168354946

RNA-SM complexes

PDB code Deposition date Reference publication
8e43 Aug. 17, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 743.33 g/mol
HBA 10
HBD 3
HBA + HBD
AlogP 5.64
TPSA 173.19
RB 6

Radar chart