2-[(2-Methoxybenzoyl)amino]-4-(methylthio)butanoicacid

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: 2-[(2-Methoxybenzoyl)amino]-4-(methylthio)butanoicacid
• 英文别名: 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• 化学式: C₁₁H₁₅N₅O₄
• 分子量: 281.27
• InChiKey: PASOFFRBGIVJET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  140
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• CYCLIC DINUCLEOTIDES FOR CYTOKINE INDUCTION
  申请人：Invivogen

  公开号：EP3505527A1

  公开（公告）日：2019-07-03

  The present invention concerns compounds of Formula (I) or Formula (II). wherein X2 is H or F; Z1 and Z2 are independently O or S; R1 and R2 are independently H or an enzyme-labile group which, together with the oxygen atom or sulfur atom to which it is attached, provides OH or SH in vivo such as pivaloyloxymethyl or acyloxybenzyl group; A1 is O-R3 or NH-R3; A2 is O-R3' or NH-R3'; B1 is H, NH-R4 or an halogen such as F, Cl, Br, I; B2 is H, NH-R4' or an halogen such as F, Cl, Br, I; R3, R3', R4 and R4' are independently H or an enzyme-labile group which, together with the oxygen atom or sulfur atom to which it is attached, provides OH or NH2 in vivo such as pivaloyloxymethyl, or a pharmaceutically acceptable salt, stereoisomer, tautomer or solvate thereof, except a compound of Formula (I) wherein X2 = F, Z1 = Z2= O, R1 = R2= R3= H, A2 = OH and B2 = H. The invention also concerns pharmaceutical compositions comprising said cyclic dinucleotide, as well as their use in the treatment of a bacterial infection, a viral infection or a cancer.

  本发明涉及式（I）或式（II）化合物。 其中 X2 是 H 或 F；Z1 和 Z2 独立地是 O 或 S；R1 和 R2 独立地是 H 或与所连接的氧原子或硫原子一起在体内提供 OH 或 SH 的酶抑制基团，例如新戊酰氧基甲基或酰氧基苄基；A1 是 O-R3 或 NH-R3；A2 是 O-R3' 或 NH-R3'；B1是H、NH-R4或卤素，如F、Cl、Br、I； B2是H、NH-R4'或卤素，如F、Cl、Br、I； R3、R3'、R4和R4'独立地是H或与所连接的氧原子或硫原子一起在体内提供OH或NH2的酶抑制基，如新戊酰氧基甲基、 或其药学上可接受的盐、立体异构体、同分异构体或溶媒、 式（I）化合物除外，其中 X2 = F，Z1 = Z2= O，R1 = R2= R3= H，A2 = OH 和 B2 = H。 本发明还涉及包含上述环二核苷酸的药物组合物，以及它们在治疗细菌感染、病毒感染或癌症中的用途。