6-butyryl-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester | 1403901-73-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: 6-butyryl-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester
• 英文别名: 6-Butyryl-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester；tert-butyl 6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
• CAS: 1403901-73-4
• 化学式: C₁₈H₂₆N₂O₃
• 分子量: 318.416
• InChiKey: DHCAVJHYUAOYOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  59.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-butyryl-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester 在 盐酸 、 甲醇 、 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 42.0h， 生成 2-chloro-1-(6-(1-hydroxybutyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone
  参考文献：
  名称：

  [EN] CONJUGATES COMPRISING RIPK2 INHIBITORS
  [FR] CONJUGUÉS COMPRENANT DES INHIBITEURS DE RIPK2

  摘要：

  本发明涉及化合物、组合物、组合物和含有所述化合物的药物以及其制备方法。该发明还涉及所述化合物、组合物、组合物和药物的用途，例如作为RIP2激酶活性的抑制剂，包括降解RIP2激酶，用于治疗由RIP2激酶介导的疾病和症状，特别是用于治疗炎症性疾病或症状。

  公开号：

  WO2017182418A1
• 作为产物：
  描述：

  6-溴-3,3-二甲基-2,3-二氢-1H-吡咯并[3,2-B]吡啶 在 正丁基锂 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 3.42h， 生成 6-butyryl-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP)

  摘要：

  XIAP and cIAP1 are members of the inhibitor of apoptosis protein (IAP) family and are key regulators of anti-apoptotic and pro-survival signaling pathways. Over expression Of IAPs occurs in various cancers and has been associated with tumor progression and resistance to treatment. Structure-based drug design (SBDD) guided by structural information from X-ray crystallography, computational studies, and NMR solution conformational analysis was successfully applied to.a fragment-derived lead resulting, in AT-IAP, a potent, orally bioavailable, dual antagonist of XIAP and cIAP1 and a structurally novel chemical probe for LAP biology.

  DOI：

  10.1021/acs.jmedchem.6b01877

文献信息

• [EN] BICYCLIC HETEROCYCLE COMPOUNDS AND THEIR USES IN THERAPY<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES BICYCLIQUES ET LEURS UTILISATIONS EN THÉRAPIE
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2012143726A1

  公开（公告）日：2012-10-26

  The invention relates to bicyclic heterocycle compounds of formula (I): or tautomeric or stereochemically isomeric forms, N-oxides, pharmaceutically acceptable salts or the solvates thereof; wherein R1, R2a, R2b, R3a, R3b, R5, R6, R7, R8, R9, p and E are as defined herein; to pharmaceutical compositions comprising said compounds and to the use of said compounds in the treatment of diseases, e.g. cancer.

  该发明涉及公式（I）的双环杂环化合物，或其互变异构体或立体化学同分异构体，N-氧化物，药用盐或其溶剂合物；其中R1、R2a、R2b、R3a、R3b、R5、R6、R7、R8、R9、p和E如本文所定义；以及包含该化合物的药物组合物，以及该化合物在治疗疾病（如癌症）中的用途。
• [EN] BICYCLIC HETEROCYCLE COMPOUNDS AND THEIR USES IN THERAPY<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES BICYCLIQUES ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2014060770A1

  公开（公告）日：2014-04-24

  The invention relates to new bicyclic heterocycle compounds of formula (I):,to pharmaceutical compositions comprising said compounds and to the use of said compounds in the treatment of diseases, e.g. cancer.

  该发明涉及公式(I)的新的双环杂环化合物，涉及包含该化合物的药物组合物，并涉及该化合物在治疗疾病（如癌症）中的用途。
• BICYCLIC HETEROCYCLE COMPOUNDS AND THEIR USES IN THERAPY
  申请人：Woolford Alison Jo-Anne

  公开号：US20140179666A1

  公开（公告）日：2014-06-26

  The invention relates to bicyclic heterocycle compounds of formula (I): or tautomeric or stereochemically isomeric forms, N-oxides, pharmaceutically acceptable salts or the solvates thereof; wherein R 1 , R 2a , R 2b , R 3a , R 3b , R 5 , R 6 , R 7 , R 8 , R 9 , p and E are as defined herein; to pharmaceutical compositions comprising said compounds and to the use of said compounds in the treatment of diseases, e.g. cancer.

  该发明涉及公式（I）的二环杂环化合物，或其互变异构体或立体化学异构体、N-氧化物、药学上可接受的盐或其溶剂合物；其中R1、R2a、R2b、R3a、R3b、R5、R6、R7、R8、R9、p和E的定义如本文所述；以及包含所述化合物的制药组合物和所述化合物在治疗疾病，例如癌症中的应用。
• Bicyclic heterocycle compounds and their uses in therapy
  申请人：Woolford Alison Jo-Anne

  公开号：US09018214B2

  公开（公告）日：2015-04-28

  The invention relates to bicyclic heterocycle compounds of formula (I): or tautomeric or stereochemically isomeric forms, N-oxides, pharmaceutically acceptable salts or the solvates thereof; wherein R1, R2a, R2b, R3a, R3b, R5, R6, R7, R8, R9, p and E are as defined herein; to pharmaceutical compositions comprising said compounds and to the use of said compounds in the treatment of diseases, e.g. cancer.

  该发明涉及公式（I）的双环杂环化合物，或其互变异构体、立体异构体、N-氧化物、药学上可接受的盐或其溶剂化物；其中R1、R2a、R2b、R3a、R3b、R5、R6、R7、R8、R9、p和E的定义如本文所述；以及包含所述化合物的制药组合物和将所述化合物用于治疗疾病（例如癌症）的用途。
• Conjugates comprising RIPK2 inhibitors
  申请人：GlaxoSmithKline Intellectual Property Development Limited

  公开号：US10781205B2

  公开（公告）日：2020-09-22

  The present invention relates to compounds, 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, for example as inhibitors of the activity of RIP2 kinase, including degrading RIP2 kinase, the treatment of diseases and conditions mediated by the RIP2 kinase, in particular for the treatment of inflammatory diseases or conditions.

  本发明涉及含有所述化合物的化合物、组合物、组合物和药物及其制备工艺。 本发明还涉及所述化合物、组合物、组合物和药物的用途，例如作为 RIP2 激酶活性的抑制剂，包括降解 RIP2 激酶，治疗由 RIP2 激酶介导的疾病和病症，特别是治疗炎症性疾病或病症。