tert-butyl (5-aminohexyl)carbamate | 1803600-43-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl (5-aminohexyl)carbamate
• 英文别名: tert-butyl N-(5-aminohexyl)carbamate
• CAS: 1803600-43-2
• 化学式: C₁₁H₂₄N₂O₂
• mdl: MFCD28954046
• 分子量: 216.324
• InChiKey: OEEWEINPDBGECK-UHFFFAOYSA-N

物化性质

• 沸点：
  319.7±25.0 °C(Predicted)
• 密度：
  0.955±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl (5-aminohexyl)carbamate 在 盐酸 、 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 、 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 乙腈 为溶剂， 反应 2.0h， 生成 11-methyl-3,5-dioxo-1¹H-2,6-diaza-1(2,1)-benzo[d]imidazola-4(1,3)-benzenacycloundecaphane-1⁷-carboxylic acid
  参考文献：
  名称：

  [EN] MACROCYCLIC TAK1 INHIBITORS
  [FR] INHIBITEURS MACROCYCLIQUES DE TAK1

  摘要：

  The invention provides a compound according to formula (I) or a tautomer thereof, wherein R1, R2, R3, W1, W2, W3, A, X and Y are as defined in the specification. The compounds are potent inhibitors of the serine/threonine kinase, TAK1. The present invention further provides: a pharmaceutical composition comprising a compound of formula (I) and at least one pharmaceutically acceptable excipient; a compound of formula (I) for use as a medicament (for example for the treatment or prophylaxis of a condition selected from cancer, inflammatory diseases, autoinflammatory diseases and autoimmune diseases); and a method of treating or preventing a disease or disorder comprising administering a pharmaceutically effective amount of a compound of formula (I) to a subject in need thereof.

  公开号：

  WO2023275199A1

文献信息

• Design and synthesis of novel fluorescently labeled analogs of vemurafenib targeting MKK4
  作者：Theresa Kircher、Tatu Pantsar、Andreas Oder、Jens Peter von Kries、Michael Juchum、Bent Pfaffenrot、Philip Kloevekorn、Wolfgang Albrecht、Roland Selig、Stefan Laufer

  DOI：10.1016/j.ejmech.2020.112901

  日期：2021.1

  diseases. Fluorescently labeled compounds are useful tools for high-throughput screenings of large compound libraries. Here we utilized the azaindole-based scaffold of FDA-approved BRAF inhibitor vemurafenib 1, which displays off-target activity on MKK4, as a starting point in our fluorescent compound design. Chemical variation of the scaffold and optimization led to a selection of fluorescent 5-TAMRA

  有丝分裂原活化的蛋白激酶激酶4（MKK4）在肝脏再生中起关键作用，并且正在作为刺激肝细胞增加增殖的靶标进行研究。因此，新的抑制MKK4的小分子可能代表治疗急性和慢性肝病的有前途的方法。荧光标记的化合物是用于大型化合物库的高通量筛选的有用工具。在这里，我们利用了FDA批准的BRAF抑制剂vemurafenib 1的基于氮杂吲哚的支架，该支架对MKK4表现出脱靶活性，以此作为我们荧光化合物设计的起点。支架的化学变化和优化导致选择了在MKK4上具有高结合亲和力的荧光5-TAMRA衍生物。化合物45 代表一种合适的工具化合物，用于荧光偏振测定法以鉴定新的MKK4小分子抑制剂。
• [EN] MACROCYCLIC TAK1 INHIBITORS<br/>[FR] INHIBITEURS MACROCYCLIQUES DE TAK1
  申请人：[en]AQILION AB

  公开号：WO2023275199A1

  公开（公告）日：2023-01-05

  The invention provides a compound according to formula (I) or a tautomer thereof, wherein R1, R2, R3, W1, W2, W3, A, X and Y are as defined in the specification. The compounds are potent inhibitors of the serine/threonine kinase, TAK1. The present invention further provides: a pharmaceutical composition comprising a compound of formula (I) and at least one pharmaceutically acceptable excipient; a compound of formula (I) for use as a medicament (for example for the treatment or prophylaxis of a condition selected from cancer, inflammatory diseases, autoinflammatory diseases and autoimmune diseases); and a method of treating or preventing a disease or disorder comprising administering a pharmaceutically effective amount of a compound of formula (I) to a subject in need thereof.