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Harnessing RIBOnucleic acid - Small molecules Structures

Compound DM1

Identifiers

  • Canonical SMILES: 
    COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
  • IUPAC name: 
    (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
  • InChi: 
    InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
  • InChiKey: 
    STQGQHZAVUOBTE-VGBVRHCVSA-N
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2-[#6](=[#8])-[#6]3:[#6](-[#8]):[#6]4-[#6]-[#6@](-[#8])(-[#6]-[#6@H](-[#8]-[#6@H]5-[#6]-[#6@H](-[#7])-[#6@H](-[#8])-[#6@H](-[#6])-[#8]-5)-[#6]:4:[#6](-[#8]):[#6]:3-[#6](=[#8])-[#6]:1:2)-[#6](-[#6])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 30323 ChEMBL Logo CHEMBL178 PDB Logo DM1 DrugBank Logo DB00694

RNA-SM complexes

PDB code Deposition date Reference publication
1jo2 July 26, 2001 Shi Ke, Pan Baocheng, Sundaralingam Muttaiya. 2003. Structure of a B-form DNA/RNA chimera (dC)(rG)d(ATCG) complexed with daunomycin at 1.5 Å resolution Acta Crystallographica Section D Biological Crystallography

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 527.18 g/mol
HBA 11
HBD 5
HBA + HBD
AlogP 1.03
TPSA 185.84
RB 4

Radar chart