HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MT9

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O
  • IUPAC name: 
    (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
  • InChi: 
    InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
  • InChiKey: 
    HUKYPYXOBINMND-HYUJHOPRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5282034 CHEMBL489347

RNA-SM complexes

PDB code Deposition date Reference publication
3fwo Jan. 19, 2009
5wis July 20, 2017 Almutairi Mashal M., Svetlov Maxim S., Hansen Douglas A., Khabibullina Nelli F., Klepacki Dorota, Kang Han-Young, Sherman David H., Vázquez-Laslop Nora, Polikanov Yury S., Mankin Alexander S.. . Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 469.30 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 2.31
TPSA 105.53
RB 4

Radar chart