5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid | 874288-86-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid
• 英文别名: 5-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
• CAS: 874288-86-5
• 化学式: C₁₂H₁₂N₂O₂S
• mdl: MFCD20590690
• 分子量: 248.305
• InChiKey: UOLXFQAMVBZUBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  90.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid 、 1-Boc-4-氨基哌啶 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid piperidin-4-ylamide
  参考文献：
  名称：

  [EN] THIAZOLE AND ISOTHIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS
  [FR] COMPOSES PHARMACEUTIQUES

  摘要：

  公开号：

  WO2006008545A3
• 作为产物：
  描述：

  5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid ethyl ester 在 乙醇 、 乙酸乙酯 、 盐酸 、 magnesium sulfate 作用下， 以 乙醇 、 sodium hydroxide 为溶剂， 反应 24.0h， 以to give 5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid as a white solid (580 mg, 72%)的产率得到5-(1-phenyl-ethylamino)-thiazole-4-carboxylic acid
  参考文献：
  名称：

  Pharmaceutical Compounds

  摘要：

  本发明提供了一种化合物，用于预防或治疗由细胞周期依赖性激酶介导的疾病状态或病症，该化合物具有以下式子（I）和其盐、互变异构体、N-氧化物或溶剂化物：其中，A是键合、C═O、NRg(C═O)或O(C═O)，其中Rg为氢或C1-4烃基，可选地被羟基或C1-4烷氧基取代；Y是长度为1、2或3个碳原子的烷基链或键合；Q是S或CR2；J是S或CH；前提是Q和J中的一个是S，而另一个不是S；当Q是S时，环上碳原子“a”和“b”之间有双键，环氮原子N和J之间也有双键；当J是S时，Q和环上碳原子“a”之间有双键，环氮原子N和环上碳原子“b”之间也有双键；R1至R4如权利要求所定义。

  公开号：

  US20080167309A1

文献信息

• THIAZOLE AND ISOTHIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS
  申请人：Astex Therapeutics Limited

  公开号：EP1781647A2

  公开（公告）日：2007-05-09
• [EN] PHARMACEUTICAL COMPOUNDS<br/>[FR] COMPOSES PHARMACEUTIQUES
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2006008545A2

  公开（公告）日：2006-01-26

  The invention provides a compound for use in the prophylaxis or treatment of a disease state or condition mediated by a cyclin dependent kinase, the compound having the formula (I): (I) and salts, tautomers, N-oxides or solvates thereof; wherein A is a bond, C=O, NRg(C=O) or O(C=O) wherein Rg is hydrogen or C1-4 hydrocarbyl optionally substituted by hydroxy or C1-4 alkoxy; Y is a bond or an alkylene chain of 1, 2 or 3 carbon atoms in length; Q is S or CR2; J is S or CH; provided that one of Q and J is S, and the other of Q and J is not S; when Q is S, there is a double bond between the ring carbon atoms “a” and “b” and a double bond between the ring nitrogen N and J; and when J is S, there is a double bond between Q and the ring carbon atom “a” and a double bond between the ring nitrogen N and the ring carbon atom “b”; and R1 to R4 are as defined in the claims.
• [EN] THIAZOLE AND ISOTHIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS<br/>[FR] COMPOSES PHARMACEUTIQUES
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2006008545A3

  公开（公告）日：2006-03-30
• Pharmaceutical Compounds
  申请人：Berdini Valerio

  公开号：US20080167309A1

  公开（公告）日：2008-07-10

  The invention provides a compound for use in the prophylaxis or treatment of a disease state or condition mediated by a cyclin dependent kinase, the compound having the formula (I): and salts, tautomers, N-oxides or solvates thereof, wherein A is a bond, C═O, NR g (C═O) or O(C═O) wherein R g is hydrogen or C 1-4 hydrocarbyl optionally substituted by hydroxy or C 1-4 alkoxy; Y is a bond or an alkylene chain of 1, 2 or 3 carbon atoms in length; Q is S or CR 2 ; J is S or CH; provided that one of Q and J is S, and the other of Q and J is not S; when Q is S, there is a double bond between the ring carbon atoms “a” and “b” and a double bond between the ring nitrogen N and J; and when J is S, there is a double bond between Q and the ring carbon atom “a” and a double bond between the ring nitrogen N and the ring carbon atom “b”; and R 1 to R 4 are as defined in the claims.

  本发明提供了一种化合物，用于预防或治疗由细胞周期依赖性激酶介导的疾病状态或病症，该化合物具有以下式子（I）和其盐、互变异构体、N-氧化物或溶剂化物：其中，A是键合、C═O、NRg(C═O)或O(C═O)，其中Rg为氢或C1-4烃基，可选地被羟基或C1-4烷氧基取代；Y是长度为1、2或3个碳原子的烷基链或键合；Q是S或CR2；J是S或CH；前提是Q和J中的一个是S，而另一个不是S；当Q是S时，环上碳原子“a”和“b”之间有双键，环氮原子N和J之间也有双键；当J是S时，Q和环上碳原子“a”之间有双键，环氮原子N和环上碳原子“b”之间也有双键；R1至R4如权利要求所定义。