HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UIF

Identifiers

  • Canonical SMILES:
    CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7
  • IUPAC name:
    2-(benzoyloxy)-4-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl](methyl)amino}-6-methyloxan-3-yl benzoate (non-preferred name)
  • InChi:
    InChI=1S/C40H39FN8O8/c1-24-18-33(35(56-37(51)25-10-6-4-7-11-25)39(54-24)57-38(52)26-12-8-5-9-13-26)47(2)23-34(50)43-21-29-22-49(40(53)55-29)28-15-16-30(31(41)19-28)27-14-17-32(42-20-27)36-44-46-48(3)45-36/h4-17,19-20,24,29,33,35,39H,18,21-23H2,1-3H3,(H,43,50)/t24?,29-,33?,35?,39?/m0/s1
  • InChiKey:
    JILVZTUUGIPBMT-XQRKQDBVSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
8e48 Aug. 17, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 778.29 g/mol
HBA 14
HBD 1
HBA + HBD
AlogP 4.04
TPSA 180.20
RB 12

Radar chart