HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound J0C

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1
  • InChi: 
    InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)
  • InChiKey: 
    XAJHFEIBEFHTRZ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

157049316

RNA-SM complexes

PDB code Deposition date Reference publication
7e9e March 4, 2021 Balaratnam Sumirtha, Rhodes Curran, Bume Desta Doro, Connelly Colleen, Lai Christopher C., Kelley James A., Yazdani Kamyar, Homan Philip J., Incarnato Danny, Numata Tomoyuki, Schneekloth Jr John S.. . A chemical probe based on the PreQ1 metabolite enables transcriptome-wide mapping of binding sites Nature Communications
7e9i March 4, 2021 Balaratnam Sumirtha, Rhodes Curran, Bume Desta Doro, Connelly Colleen, Lai Christopher C., Kelley James A., Yazdani Kamyar, Homan Philip J., Incarnato Danny, Numata Tomoyuki, Schneekloth Jr John S.. . A chemical probe based on the PreQ1 metabolite enables transcriptome-wide mapping of binding sites Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 299.15 g/mol
HBA 6
HBD 4
HBA + HBD
AlogP 0.89
TPSA 124.31
RB 7

Radar chart