HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound MIX

Identifiers

  • Canonical SMILES:
    OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
  • IUPAC name:
    1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
  • InChi:
    InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
  • InChiKey:
    KKZJGLLVHKMTCM-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

RNA-SM complexes

PDB code Deposition date Reference publication
2kgp March 13, 2009 Zheng Suxin, Chen Yu, Donahue Christine P., Wolfe Michael S., Varani Gabriele. . Structural Basis for Stabilization of the Tau Pre-mRNA Splicing Regulatory Element by Novantrone (Mitoxantrone) Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 444.20 g/mol
HBA 10
HBD 8
HBA + HBD
AlogP -0.14
TPSA 163.18
RB 12

Radar chart