HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound V8C

Identifiers

  • Canonical SMILES: 
    CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([O-])=O)C(N)=O)=[N+](C)C)c1
  • InChi: 
    InChI=1S/C25H23N3O4/c1-27(2)15-6-9-18-21(12-15)32-22-13-16(28(3)4)7-10-19(22)23(18)17-8-5-14(24(26)29)11-20(17)25(30)31/h5-13H,1-4H3,(H2-,26,29,30,31)
  • InChiKey: 
    TZKHAYIVKGBSEZ-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
8jy0 July 2, 2023 Zhang Yufan, Xu Zhonghe, Xiao Yu, Jiang Haodong, Zuo Xiaobing, Li Xing, Fang Xianyang. . Structural mechanisms for binding and activation of a contact-quenched fluorophore by RhoBAST Nature Communications
8jy0 July 2, 2023 Zhang Yufan, Xu Zhonghe, Xiao Yu, Jiang Haodong, Zuo Xiaobing, Li Xing, Fang Xianyang. . Structural mechanisms for binding and activation of a contact-quenched fluorophore by RhoBAST Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 429.17 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP 1.77
TPSA 102.61
RB 4

Radar chart