HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TEL

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC
  • IUPAC name: 
    (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
  • InChi: 
    InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
  • InChiKey: 
    LJVAJPDWBABPEJ-PNUFFHFMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

3002190 CHEMBL1136 DB00976

RNA-SM complexes

PDB code Deposition date Reference publication
1p9x May 13, 2003 Berisio Rita, Harms Joerg, Schluenzen Frank, Zarivach Raz, Hansen Harly A. S., Fucini Paola, Yonath Ada. . Structural Insight into the Antibiotic Action of Telithromycin against Resistant Mutants Journal of Bacteriology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 811.47 g/mol
HBA 14
HBD 1
HBA + HBD
AlogP 4.93
TPSA 171.85
RB 11

Radar chart