HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UYS

Identifiers

  • Canonical SMILES: 
    CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N
  • IUPAC name: 
    3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
  • InChi: 
    InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)
  • InChiKey: 
    RQKKLGFFJIDEHC-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

154573939

RNA-SM complexes

PDB code Deposition date Reference publication
6xb7 June 5, 2020 Davila-Calderon Jesse, Patwardhan Neeraj N., Chiu Liang-Yuan, Sugarman Andrew, Cai Zhengguo, Penutmutchu Srinivasa R., Li Mei-Ling, Brewer Gary, Hargrove Amanda E., Tolbert Blanton S.. . IRES-targeting small molecule inhibits enterovirus 71 replication via allosteric stabilization of a ternary complex Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 323.15 g/mol
HBA 5
HBD 3
HBA + HBD
AlogP -0.06
TPSA 136.51
RB 2

Radar chart