2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷酸
• 英文名称: 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• 英文别名: 2-amino-9-[8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• 化学式: C₂₀H₂₄N₁₀O₁₃P₂
• 分子量: 674.4
• InChiKey: XRILCFTWUCUKJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -5.9
• 重原子数：
  45
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  325
• 氢给体数：
  7
• 氢受体数：
  19

文献信息

• Drug delivery compositions and uses thereof
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US10435469B2

  公开（公告）日：2019-10-08

  Provided are drug delivery compositions and devices useful for the treatment and/or prevention of cancer and metastatic tumors. For example, a drug delivery device is provided that comprises a biodegradable scaffold carrying one or more anti-cancer therapeutic agents that activate the innate immune system (e.g., STING agonists) and/or the adaptive immune system (e.g., anti-PD-1 antibodies). The compositions and devices may include a cytokine (e.g., IL-15 superagonist). The drug delivery device can be implanted in the void volume of a resected tumor to prevent tumor regrowth and tumor metastasis. Also provided are methods of making the drug delivery compositions and devices as well as kits containing materials to provide the compositions and devices.

  本文提供了用于治疗和/或预防癌症和转移性肿瘤的给药组合物和装置。例如，提供了一种药物输送装置，它包括一种可生物降解的支架，其中携带一种或多种激活先天性免疫系统（如 STING 激动剂）和/或适应性免疫系统（如抗 PD-1 抗体）的抗癌治疗剂。组合物和装置可包括细胞因子（如 IL-15 超拮抗剂）。该给药装置可植入切除肿瘤的空隙中，以防止肿瘤再生和肿瘤转移。此外，还提供了制造给药组合物和装置的方法，以及含有提供组合物和装置的材料的试剂盒。
• Pharmaceutical targeting of a mammalian cyclic di-nucleotide signaling pathway
  申请人：Board of Regents, The University of Texas System

  公开号：US10696710B2

  公开（公告）日：2020-06-30

  Cyclic-GMP-AMP synthase (cGAS) and cyclic-GMP-AMP (cGAMP), including 2′3-cGAMP, 2′2-cGAMP, 3′2′-cGAMP and 3′3′-GAMP, are used in pharmaceutical formulations (including vaccine adjuvants), drug screens, therapies, and diagnostics.

  环-GMP-AMP 合酶（cGAS）和环-GMP-AMP（cGAMP），包括 2′3-cGAMP、2′2-cGAMP、3′2′-cGAMP 和 3′3′-GAMP，可用于药物制剂（包括疫苗佐剂）、药物筛选、治疗和诊断。
• Compounds
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED

  公开号：US10730907B2

  公开（公告）日：2020-08-04

  A compound of Formula (I) wherein Y1, Y2, X1, X2, R1, R2, R3, R4, R5, R6, R8, and R9 are as defined herein; and pharmaceutically acceptable salts and tautomers thereof, compositions, combinations and medicaments containing said compounds and processes for their preparation. The invention also relates to the use of said compounds, combinations, compositions and medicaments, in the treatment of diseases in which modulation of STING (Stimulator of Interferon Genes) is beneficial, for example inflammation, allergic and autoimmune diseases, infectious diseases, cancer, pre-cancerous syndromes and as vaccine adjuvants.

  式 (I) 的化合物 其中 Y1、Y2、X1、X2、R1、R2、R3、R4、R5、R6、R8 和 R9 如本文所定义； 及其药学上可接受的盐和同系物，含有上述化合物的组合物、组合剂和药物及其制备工艺。本发明还涉及所述化合物、组合物、组合物和药物在治疗调节 STING（干扰素基因刺激器）有益的疾病中的用途，例如炎症、过敏性和自身免疫性疾病、传染性疾病、癌症、癌前综合征以及作为疫苗佐剂。
• Cyclic dinucleotide
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US10980825B2

  公开（公告）日：2021-04-20

  The present disclosure provides a compound having a STING agonistic activity, which may be expected to be useful as an agent for the prophylaxis or treatment of STING-related diseases. The present disclosure relates to a compound represented by the formula (I): wherein each symbol is as defined in the description, or a salt thereof.

  本公开提供了一种具有 STING 激动活性的化合物，该化合物有望用作预防或治疗 STING 相关疾病的药物。 本公开涉及一种由式（I）表示的化合物： 其中各符号如描述中所定义，或其盐类。
• Compositions and methods for altering second messenger signaling
  申请人：Memorial Sloan Kettering Cancer Center

  公开号：US11014956B2

  公开（公告）日：2021-05-25

  The present disclosure provides, among other things, compounds comprising cyclic dinucleotides containing a 2',5' linkage useful in the design of research tools, as research tools, and as therapeutic modalities such as enzyme modulators.

  除其他外，本公开提供了包含环状二核苷酸的化合物，这些环状二核苷酸含有 2'，5'连接，可用于设计研究工具、作为研究工具以及作为治疗方式（如酶调节剂）。