2-(tert-butoxycarbonylamino)-4-(trifluoromethoxy)benzoic acid | 2306301-55-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(tert-butoxycarbonylamino)-4-(trifluoromethoxy)benzoic acid
• 英文别名: 2-((Tert-butoxycarbonyl)amino)-4-(trifluoromethoxy)benzoic acid；2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)benzoic acid
• CAS: 2306301-55-1
• 化学式: C₁₃H₁₄F₃NO₅
• 分子量: 321.253
• InChiKey: ITFDDXNZEALFIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  84.9
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-(tert-butoxycarbonylamino)-4-(trifluoromethoxy)benzoic acid 、 2-methyl-7-(4-methylpiperazin-1-yl)-4-(piperidin-4-yl)pyrido[3,2-d]pyrimidine 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (2-amino-4-(trifluoromethoxy)phenyl)(4-(2-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl)methanone
  参考文献：
  名称：

  Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2-d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5

  摘要：

  The availability of a chemical probe to study the role of a specific domain of a protein in a concentration- and time-dependent manner is of high value. Herein, we report the identification of a highly potent and selective ERK5 inhibitor BAY-885 by high-throughput screening and subsequent structure-based optimization. ERK5 is a key integrator of cellular signal transduction, and it has been shown to play a role in various cellular processes such as proliferation, differentiation, apoptosis, and cell survival. We could demonstrate that inhibition of ERKS kinase and transcriptional activity with a small molecule did not translate into antiproliferative activity in different relevant cell models, which is in contrast to the results obtained by RNAi technology.

  DOI：

  10.1021/acs.jmedchem.8b01606
• 作为产物：
  描述：

  tert-butyl- N-[2-bromo-5-(trifluoromethoxy)phenyl]-N-[(tertbutoxy)carbonyl]carbamate 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 水 、 三乙胺 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 20.0~120.0 ℃ 、5.07 MPa 条件下， 反应 14.0h， 生成 2-(tert-butoxycarbonylamino)-4-(trifluoromethoxy)benzoic acid
  参考文献：
  名称：

  [EN] IDENTIFICATION AND USE OF ERK5 INHIBITORS
  [FR] IDENTIFICATION ET UTILISATION D'INHIBITEURS D'ERK5

  摘要：

  本发明涵盖了一般式(I)的杂环化合物，其中T、U、Y、Z、R1和R3如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病，特别是癌症疾病的药物组合物的用途，作为唯一活性成分或与其他活性成分组合使用。

  公开号：

  WO2019170543A1

文献信息

• [EN] SUBSTITUTED PYRIDO[2,3-B]PYRAZINONES AND REUATED COMPOUNDS AND THEIR USE IN TREATING MEDICAU CONDITIONS<br/>[FR] PYRIDO[2,3-B]PYRAZINONES SUBSTITUÉES ET COMPOSÉS APPARENTÉS ET LEUR UTILISATION DANS LE TRAITEMENT D'ÉTATS MÉDICAUX
  申请人：IKENA ONCOLOGY INC

  公开号：WO2022051567A1

  公开（公告）日：2022-03-10

  The invention provides substituted pyrido[2,3-b]pyrazinones and related compounds, pharmaceutical compositions, their use for inhibiting ERK5 activity, and their use in the treatment of medical disorders, such as cancer.

  这项发明提供了取代的吡啶并[2,3-b]吡嗪酮和相关化合物、药物组合物，以及它们在抑制ERK5活性、治疗医学疾病（如癌症）中的应用。
• [EN] SUBSTITUTED 4-PIPERIDINYL-PYRROLO[2,3-B]PYRIDINES AND RELATED COMPOUNDS AND THEIR USE IN TREATING MEDICAL CONDITIONS<br/>[FR] 4-PIPÉRIDINYL-PYRROLO[2,3-B]PYRIDINES SUBSTITUÉES ET COMPOSÉS APPARENTÉS ET LEUR UTILISATION DANS LE TRAITEMENT D'ÉTATS MÉDICAUX
  申请人：IKENA ONCOLOGY INC

  公开号：WO2022051568A1

  公开（公告）日：2022-03-10

  The invention provides substituted 4-piperidinyl-pyrrolo[2,3-b]pyridines and related compounds, pharmaceutical compositions, their use for inhibiting ERK5 activity, and their use in the treatment of medical disorders, such as cancer.

  本发明提供了取代的4-哌啶基吡咯[2,3-b]吡啶及其相关化合物、制药组合物，用于抑制ERK5活性的方法，以及用于治疗医学疾病，如癌症的方法。
• [EN] SUBSTITUTED 4-PIPERIDINYL-IMIDAZO[4,5-B]PYRIDINES AND RELATED COMPOUNDS AND THEIR USE IN TREATING MEDICAL CONDITIONS<br/>[FR] 4-PIPÉRIDINYL-IMIDAZO[4,5-B]PYRIDINES SUBSTITUÉES ET COMPOSÉS APPARENTÉS ET LEUR UTILISATION DANS LE TRAITEMENT D'AFFECTIONS MÉDICALES
  申请人：IKENA ONCOLOGY INC

  公开号：WO2022187518A1

  公开（公告）日：2022-09-09

  The invention provides substituted 4-pipcridinyl-imidazo[4,5-b]pyridincs and related compounds, pharmaceutical compositions, their use for inhibiting ERK5 activity, and their use in the treatment of medical disorders, such as cancer.

  本发明提供了取代的4-哌嗪基咪唑[4,5-b]吡啶和相关化合物、药物组合物，它们用于抑制ERK5活性以及用于治疗医学疾病，如癌症。
• IDENTIFICATION AND USE OF ERK5 INHIBITOR
  申请人：Bayer Aktiengesellschaft

  公开号：US20210017174A1

  公开（公告）日：2021-01-21

  The present invention covers heterocyclic compounds of general formula (I) in which T, U, Y, Z, R1 and R3 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer disorders, as a sole agent or in combination with other active ingredients.
• [EN] IMIDAZOPYRIDINE COMPOUNDS, PREPARATION THEREOF AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS IMIDAZOPYRIDINE, LEUR PRÉPARATION ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：[en]SANOFI

  公开号：WO2024017977A1

  公开（公告）日：2024-01-25

  Compound are provided which can inhibit ERK5. Also provided are pharmaceutical compositions and medical uses of the same, including the use in treating or preventing conditions such as cancers.