HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1D6G

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC
  • InChi: 
    InChI=1S/C50H72N4O15/c1-13-37-50(8)42(52-48(62)69-50)29(4)38(55)27(2)25-49(7,63-12)43(68-46-40(57)36(53(9)10)23-28(3)65-46)30(5)41(31(6)45(60)66-37)67-47(61)51-20-16-22-64-21-15-14-17-32-18-19-33-35(24-32)54(11)26-34(39(33)56)44(58)59/h18-19,24,26-31,36-37,40-43,46,57H,13,15-16,20-23,25H2,1-12H3,(H,51,61)(H,52,62)(H,58,59)/t27-,28-,29+,30+,31-,36+,37-,40-,41+,42-,43-,46+,49-,50-/m1/s1
  • InChiKey: 
    RMPFIFXYVGYBFO-AUSRKKLMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

171854951

RNA-SM complexes

PDB code Deposition date Reference publication
8y36 Jan. 28, 2024 Ma Cong-Xuan, Li Ye, Liu Wen-Tian, Li Yun, Zhao Fei, Lian Xiao-Tian, Ding Jing, Liu Si-Meng, Liu Xie-Peng, Fan Bing-Zhi, Liu Li-Yong, Xue Feng, Li Jian, Zhang Jue-Ru, Xue Zhao, Pei Xiao-Tong, Lin Jin-Zhong, Liang Jian-Hua. . Synthetic macrolides overcoming MLSBK-resistant pathogens Cell Discovery
8y37 Jan. 28, 2024 Ma Cong-Xuan, Li Ye, Liu Wen-Tian, Li Yun, Zhao Fei, Lian Xiao-Tian, Ding Jing, Liu Si-Meng, Liu Xie-Peng, Fan Bing-Zhi, Liu Li-Yong, Xue Feng, Li Jian, Zhang Jue-Ru, Xue Zhao, Pei Xiao-Tong, Lin Jin-Zhong, Liang Jian-Hua. . Synthetic macrolides overcoming MLSBK-resistant pathogens Cell Discovery
8y38 Jan. 28, 2024 Ma Cong-Xuan, Li Ye, Liu Wen-Tian, Li Yun, Zhao Fei, Lian Xiao-Tian, Ding Jing, Liu Si-Meng, Liu Xie-Peng, Fan Bing-Zhi, Liu Li-Yong, Xue Feng, Li Jian, Zhang Jue-Ru, Xue Zhao, Pei Xiao-Tong, Lin Jin-Zhong, Liang Jian-Hua. . Synthetic macrolides overcoming MLSBK-resistant pathogens Cell Discovery
8y39 Jan. 28, 2024 Ma Cong-Xuan, Li Ye, Liu Wen-Tian, Li Yun, Zhao Fei, Lian Xiao-Tian, Ding Jing, Liu Si-Meng, Liu Xie-Peng, Fan Bing-Zhi, Liu Li-Yong, Xue Feng, Li Jian, Zhang Jue-Ru, Xue Zhao, Pei Xiao-Tong, Lin Jin-Zhong, Liang Jian-Hua. . Synthetic macrolides overcoming MLSBK-resistant pathogens Cell Discovery

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 968.50 g/mol
HBA 15
HBD 4
HBA + HBD
AlogP 4.40
TPSA 239.72
RB 13

Radar chart