HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound L94

Identifiers

  • Canonical SMILES:
    C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C
  • IUPAC name:
    (Z,Z)-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis{[3-(dimethylammonio)propyl]ammonium}
  • InChi:
    InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4
  • InChiKey:
    QAWYYAYHHZQCLB-UHFFFAOYSA-R

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

RNA-SM complexes

PDB code Deposition date Reference publication
2l94 Jan. 29, 2011 Marcheschi Ryan J., Tonelli Marco, Kumar Arvind, Butcher Samuel E.. . Structure of the HIV-1 Frameshift Site RNA Bound to a Small Molecule Inhibitor of Viral Replication ACS Chemical Biology
7d12 Sept. 12, 2020 Peng Shaohong, Guo Pei, Lin Xiao, An Ying, Sze Kong Hung, Lau Matthew Ho Yan, Chen Zhefan Stephen, Wang Qianwen, Li Wen, Sun Jacquelyne Ka-Li, Ma Sum Yi, Chan Ting-Fung, Lau Kwok-Fai, Ngo Jacky Chi Ki, Kwan Kin Ming, Wong Chun-Ho, Lam Sik Lok, Zimmerman Steven C., Tuccinardi Tiziano, Zuo Zhong, Au-Yeung Ho Yu, Chow Hei-Man, Chan Ho Yin Edwin. . CAG RNAs induce DNA damage and apoptosis by silencing NUDT16 expression in polyglutamine degeneration Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 336.30 g/mol
HBA 0
HBD 6
HBA + HBD
AlogP -5.67
TPSA 88.86
RB 10

Radar chart