5-(叔丁氧基羰基氨基-甲基-2-甲基-苯甲酸 | 165950-06-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-(叔丁氧基羰基氨基-甲基-2-甲基-苯甲酸
• 英文名称: 5-(((tert-butoxycarbonyl)amino)methyl)-2-methylbenzoic acid
• 英文别名: 5-(tert-Butoxycarbonylamino-methyl)-2-methyl-benzoic acid；2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
• CAS: 165950-06-1
• 化学式: C₁₄H₁₉NO₄
• 分子量: 265.309
• InChiKey: QDNPZKVFDKTZPJ-UHFFFAOYSA-N

物化性质

• 沸点：
  442.4±40.0 °C(Predicted)
• 密度：
  1.156±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(叔丁氧基羰基氨基-甲基-2-甲基-苯甲酸 在 盐酸 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.25h， 生成
  参考文献：
  名称：

  WO2024121779A1

  摘要：

  公开号：
• 作为产物：
  描述：

  2-甲基-5-硝基苯甲酸甲酯 在 palladium 10% on activated carbon 盐酸 、 甲醇 、 sodium tetrahydroborate 、 nickel(II) chloride hexahydrate 、 lithium hydroxide monohydrate 、 水 、 氢气 、 sodium nitrite 作用下， 以 四氢呋喃 、 水 、 乙酸乙酯 为溶剂， 反应 16.25h， 生成 5-(叔丁氧基羰基氨基-甲基-2-甲基-苯甲酸
  参考文献：
  名称：

  COMPOUNDS AND METHODS FOR TREATING RESPIRATORY DISEASES

  摘要：

  本文描述了化合物和组合物，以及使用这些化合物和组合物治疗呼吸道疾病和疾病，如严重急性呼吸综合征（SARS）的方法。

  公开号：

  US20110269834A1

文献信息

• [EN] PHTALAZINONE DERIVATIVES AS MPEGS -1 INHIBITORS<br/>[FR] DÉRIVÉS DE PHTALAZINONE EN TANT QU'INHIBITEURS DE MPGES-1
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2013072825A1

  公开（公告）日：2013-05-23

  The present patent application is directed to bicyclic compounds of formula (I) or pharmaceutically acceptable salt thereof as mPGES-1 inhibitors. These compounds are inhibitors of the microsomal prostaglandin E synthase-1 (m PGES-1) enzyme and are therefore useful in the treatment of pain and/or inflammation from a variety of diseases or conditions, such as asthma, osteoarthritis, rheumatoid arthritis, acute or chronic pain and neurodegenerative diseases.

  本专利申请涉及公式(I)的双环化合物或其药用盐，作为mPGES-1抑制剂。这些化合物是微粒体前列腺素E合成酶-1（mPGES-1）酶的抑制剂，因此在治疗多种疾病或情况引起的疼痛和/或炎症方面非常有用，如哮喘、骨关节炎、类风湿性关节炎、急性或慢性疼痛和神经退行性疾病。
• Structure-Based Design, Synthesis, and Biological Evaluation of a Series of Novel and Reversible Inhibitors for the Severe Acute Respiratory Syndrome−Coronavirus Papain-Like Protease
  作者：Arun K. Ghosh、Jun Takayama、Yoann Aubin、Kiira Ratia、Rima Chaudhuri、Yahira Baez、Katrina Sleeman、Melissa Coughlin、Daniel B. Nichols、Debbie C. Mulhearn、Bellur S. Prabhakar、Susan C. Baker、Michael E. Johnson、Andrew D. Mesecar

  DOI：10.1021/jm900611t

  日期：2009.8.27

  We describe here the design, Synthesis, molecular modeling. and biological evaluation of a series of small molecule, nonpeptide inhibitors of SARS-CoV PLpro. Our initial lead compound was identified via high-throughput screening of a diverse chemical library. We subsequently carried out structure-activity relationship studies and optimized the lead structure to potent inhibitors that have shown antiviral activity against SARS-CoV infected Vero E6 cells, Upon the basis of the X-ray crystal structure of inhibitor 24-bound to SARS-CoV PLpro, a drug design template was created. Our structure-based modification led to the design of a more potent inhibitor, 2 (enzyme IC50 = 0.46 mu M; antiviral EC50 = 6 mu M). Interestingly. its methylamine derivative, 49, displayed good enzyme inhibitory potency (IC50 = 1.3 mu M) and the most potent SARS antiviral activity (EC50 = 5.2 mu M) in the series, We have carried our computational docking studies and generated a predictive 3D-QSAR model for SARS-CoV PLpro inhibitors.
• NOVEL MACROCYCLIC CHALCONE-AMIDE DERIVED ANTIVIRAL AGENTS
  申请人：[en]ENANTA PHARMACEUTICALS, INC.

  公开号：WO2024107783A2

  公开（公告）日：2024-05-23

  The present invention discloses compounds of Formula (I), and pharmaceutically acceptable salts, thereof which inhibit coronavirus replication activity. The invention further relates to pharmaceutical compositions comprising a compound of Formula (I) or a pharmaceutically acceptable salt thereof, and methods of treating or preventing a coronavirus infection in a subject in need thereof, comprising administering to the subject a therapeutically effective amount of a compound of Formula (I) or a pharmaceutically acceptable salt thereof.
• COMPOUNDS AND METHODS FOR TREATING RESPIRATORY DISEASES
  申请人：Ghosh Arun K.

  公开号：US20110269834A1

  公开（公告）日：2011-11-03

  Described herein are compounds and compositions, and methods for using the compounds and compositions, for treating respiratory diseases and illness, such as severe acute respiratory syndrome (SARS).

  本文描述了化合物和组合物，以及使用这些化合物和组合物治疗呼吸道疾病和疾病，如严重急性呼吸综合征（SARS）的方法。