5-叔丁基-3-异氰酰基异噁唑 | 55809-53-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-叔丁基-3-异氰酰基异噁唑
• 中文别名: 5-叔丁基-3-异恶唑基异氰酸酯
• 英文名称: 5-tert-butyl-3-isoxazolyl isocyanate
• 英文别名: 5-(tert-butyl)-3-isocyanatoisoxazole；5-(1,1-dimethylethyl)isoxazol-3-yl isocyanate；5-Tert-butyl-3-isocyanato-1,2-oxazole
• CAS: 55809-53-5
• 化学式: C₈H₁₀N₂O₂
• mdl: MFCD09032900
• 分子量: 166.18
• InChiKey: IQMVRIMSTBTDLV-UHFFFAOYSA-N

物化性质

• 沸点：
  221℃
• 密度：
  1.11
• 闪点：
  88℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  5-叔丁基-3-异氰酰基异噁唑 在 palladium 10% on activated carbon 氢气 、 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲苯 、 乙腈 为溶剂， 20.0~80.0 ℃ 、344.75 kPa 条件下， 反应 48.0h， 生成 1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-(methylamino)phenyl]urea
  参考文献：
  名称：

  [EN] UREA DERIVATIVES AS KINASE MODULATORS
  [FR] DERIVES D'UREE EN TANT QUE MODULATEURS DE LA KINASE

  摘要：

  公开号：

  WO2005048948A3
• 作为产物：
  描述：

  三甲基乙酸乙酯 在 盐酸羟胺 、 sodium hydride 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 2.0h， 生成 5-叔丁基-3-异氰酰基异噁唑
  参考文献：
  名称：

  Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model

  摘要：

  Psoriasis is a chronic T-cell-mediated autoimmune disease, and FMS-like tyrosine kinase 3 (FLT3) has been considered as a potential molecular target for the treatment of psoriasis. In this investigation, structural optimization was performed on a lead compound, 1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea (1), which showed a moderate inhibitory activity againt FLT3. A series of pyrazolo[3,4-d]pyrimidine derivatives were synthesized, and structureactivity relationship analysis led to the discovery of a number of potent FLT3 inhibitors. One of the most active compounds, 1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)-3-fluorophenyl)-3-(5-tert-butylisoxazol-3-yl)urea (18b), was then chosen for in-depth antipsoriasis studies because this compound displayed the highest potency in a preliminary antipsoriasis test. Compound 18b exhibited significant antipsoriatic effects in the K14-VEGF transgenic mouse model of psoriasis, and no recurrence was found 15 days later after the last administration. Detailed mechanisms of action of compound 18b were also investigated. Collectively, compound 18b could be a potential drug candidate for psoriasis treatment.

  DOI：

  10.1021/acs.jmedchem.6b00604
• 作为试剂：
  描述：

  2-(4-氨基苯基)-7-(2-吗啉-4-基-乙氧基)咪唑并[2,1-b]-[1,3]苯并噻唑 、 5-叔丁基-3-异氰酰基异噁唑 在 5-叔丁基-3-异氰酰基异噁唑 作用下， 以47的产率得到非维匹仑
  参考文献：
  名称：

  J. Med. Chem. 2009, 52, 7808-7816

  摘要：

  DOI：

文献信息

• TRI-HETEROCYCLIC DERIVATIVES, PREPARATION PROCESS AND USES THEREOF
  申请人：SHANGHAI DE NOVO PHARMATECH CO LTD.

  公开号：US20140329800A1

  公开（公告）日：2014-11-06

  The present invention relates to a tri-heterocyclic derivatives, preparation process and uses thereof, specifically relates to a tri-heterocyclic derivatives of the formula (I) or a pharmaceutically acceptable salt thereof, preparation process, and further relates to a pharmaceutically acceptable composition comprising compounds of formula (I), or a pharmaceutically acceptable salt thereof, and their pharmaceutical use as inhibitors of kinase.

  本发明涉及一种三杂环衍生物，其制备过程及用途，具体涉及公式(I)的三杂环衍生物或其药学上可接受的盐，制备过程，并进一步涉及包含公式(I)化合物或其药学上可接受的盐的药学上可接受的组合物，以及它们作为激酶抑制剂的药用。
• INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS
  申请人：Dumas Jacques

  公开号：US20120046290A1

  公开（公告）日：2012-02-23

  This invention relates to the use of a group of aryl ureas in treating cytokine mediated diseases, other than cancer and proteolytic enzyme mediated diseases, other than cancer, and pharmaceutical compositions for use in such therapy.

  本发明涉及一组芳香脲在治疗细胞因子介导的疾病（除癌症外）和蛋白水解酶介导的疾病（除癌症外）中的用途，以及用于此类治疗的药物组合物。
• [EN] SYNTHESIS, PHARMACOLOGY AND USE OF NEW AND SELECTIVE FMS-LIKE TYROSINE KINASE 3 (FLT3) FLT3 INHIBITORS<br/>[FR] SYNTHÈSE, PHARMACOLOGIE ET UTILISATION DE NOUVEAUX INHIBITEURS SÉLECTIFS DE LA TYROSINE KINASE 3 DE TYPE FMS FLT3 (FLT3)
  申请人：UNIV REGENSBURG

  公开号：WO2019034538A1

  公开（公告）日：2019-02-21

  The present invention relates to small molecule compounds of formula (I) and their use as FLT3 inhibitors for the treatment of various diseases, such as acute myeloid leukemia (AML). The present invention further relates to methods of synthesizing the compounds and methods of treatment.

  本发明涉及式(I)的小分子化合物及其作为FLT3抑制剂用于治疗各种疾病，如急性髓系白血病（AML）。本发明还涉及合成这些化合物的方法和治疗方法。
• Imidazolothiazole compounds for the treatment of disease
  申请人：Bhagwat Shripad

  公开号：US20070232604A1

  公开（公告）日：2007-10-04

  Compounds, compositions and methods are provided for modulating the activity of receptor kinases and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder mediated by receptor kinases.

  提供了用于调节受体激酶活性以及用于治疗、预防或改善由受体激酶介导的一种或多种疾病或紊乱症状的化合物、组合物和方法。
• Thienopyranones as Kinase and Epigenetic Inhibitors
  申请人：SignalRx Pharmaceuticals, Inc.

  公开号：US20150344494A1

  公开（公告）日：2015-12-03

  The invention relates to methods of treating diseases including but not limited to, cancer non-cancer proliferative disease, sepsis, autoimmune disease, viral infaction, atheroscleosis, Type 1 or 2 diabetes, obesity, inflammatory disease, or Myc-depenent disorder including by modulating biological processes by the inhibition of PI3 kinase and/or bromodomain protein binding to substrates composing the administration of a compound(s) of Formula I-IX (or pharmaceutically acceptable salts thereof) as defined herein.

  这项发明涉及治疗疾病的方法，包括但不限于癌症、非癌性增生性疾病、败血症、自身免疫疾病、病毒感染、动脉粥样硬化、1型或2型糖尿病、肥胖症、炎症性疾病或Myc依赖性疾病，通过调节生物过程，通过抑制PI3激酶和/或溴结构域蛋白与构成给药的底物结合的生物过程，包括使用本文所定义的化合物的给药（或其药学上可接受的盐）的I-IX式。