HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 51B

Identifiers

  • Canonical SMILES: 
    CNc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1
  • IUPAC name: 
    (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
  • InChi: 
    InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1
  • InChiKey: 
    ZSXCVAIJFUEGJR-AWEZNQCLSA-N
  • SMARTS: 
    [#6]-[#7]-[#6]1:[#7]:[#6]:[#6](-[#6]-[#7]2-[#6]-[#6]-[#6]-[#6@@H](-[#6]-2)-[#6]2:[#7]:[#6](-[#8]):[#6]:[#6](:[#7]:2)-[#6]2:[#16]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 135567058 PDB Logo 51B

RNA-SM complexes

PDB code Deposition date Reference publication
5c45 June 17, 2015 Howe John A., Wang Hao, Fischmann Thierry O., Balibar Carl J., Xiao Li, Galgoci Andrew M., Malinverni Juliana C., Mayhood Todd, Villafania Artjohn, Nahvi Ali, Murgolo Nicholas, Barbieri Christopher M., Mann Paul A., Carr Donna, Xia Ellen, Zuck Paul, Riley Dan, Painter Ronald E., Walker Scott S., Sherborne Brad, de Jesus Reynalda, Pan Weidong, Plotkin Michael A., Wu Jin, Rindgen Diane, Cummings John, Garlisi Charles G., Zhang Rumin, Sheth Payal R., Gill Charles J., Tang Haifeng, Roemer Terry. 2015. Selective small-molecule inhibition of an RNA structural element Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 382.16 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 3.12
TPSA 87.06
RB 5

Radar chart