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Harnessing RIBOnucleic acid - Small molecules Structures

Compound P13

Identifiers

  • Canonical SMILES: 
    NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc4c3
  • IUPAC name: 
    3-[4-(1H-indol-5-yl)-2-{[(2-piperazin-1-ylethyl)amino]methyl}phenoxy]propan-1-amine
  • InChi: 
    InChI=1S/C24H33N5O/c25-7-1-15-30-24-5-3-20(19-2-4-23-21(16-19)6-8-28-23)17-22(24)18-27-11-14-29-12-9-26-10-13-29/h2-6,8,16-17,26-28H,1,7,9-15,18,25H2
  • InChiKey: 
    WVRJFVULANTNJW-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]2:[#7]:[#6]:[#6]:[#6]:2:[#6]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 448939 PDB Logo P13

RNA-SM complexes

PDB code Deposition date Reference publication
1uts Dec. 10, 2003 Murchie Alastair I.H., Davis Ben, Isel Catherine, Afshar Mohammad, Drysdale Martin J., Bower Justin, Potter Andrew J., Starkey Ian D., Swarbrick Terry M., Mirza Shabana, Prescott Catherine D., Vaglio Philippe, Aboul-ela Fareed, Karn Jonathan. 2004. Structure-based Drug Design Targeting an Inactive RNA Conformation: Exploiting the Flexibility of HIV-1 TAR RNA Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 407.27 g/mol
HBA 5
HBD 4
HBA + HBD
AlogP 2.56
TPSA 78.34
RB 10

Radar chart