N-(5-((5-(4-乙酰基哌嗪-1-羰基)-4-甲氧基-2-甲基苯基)硫基)噻唑-2-基)- | 439578-99-1

• 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: N-(5-((5-(4-乙酰基哌嗪-1-羰基)-4-甲氧基-2-甲基苯基)硫基)噻唑-2-基)-
• 英文名称: N-[5-[[[3-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-6-methyl]phenyl]thio]thiazol-2-yl]-4-(chloromethyl)benzamide
• 英文别名: N-(5-(5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-(chloromethyl)benzamide；N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(chloromethyl)benzamide
• CAS: 439578-99-1
• 化学式: C₂₆H₂₇ClN₄O₄S₂
• 分子量: 559.11
• InChiKey: RHSBJMCAGXCBKP-UHFFFAOYSA-N

物化性质

• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  145
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-(5-((5-(4-乙酰基哌嗪-1-羰基)-4-甲氧基-2-甲基苯基)硫基)噻唑-2-基)- 、 (±)-3,3-二甲基-2-丁胺 以 甲醇 为溶剂， 生成 N-(5-((5-(4-乙酰基哌嗪-1-甲酰基)-4-甲氧基-2-甲基苯基)硫基)噻唑-2-基)-4-(((3,3-二甲基丁烷-2-基)氨基)甲基)苯甲酰胺
  参考文献：
  名称：

  Discovery and SAR of 2-amino-5-(thioaryl)thiazoles as potent and selective Itk inhibitors

  摘要：

  A series of structurally novel aminothiazole based small molecule inhibitors of Itk were prepared to elucidate their structure-activity relationships (SARs), selectivity, and cell activity in inhibiting IL-2 secretion in a Jurkat T-cell assay. Compound 3 is identified as a potent and selective Itk inhibitor which inhibits anti-TCR antibody induced IL-2 production in mice in vivo and was previously reported to reduce lung inflammation in a mouse model of ovalbumin induced allergy/asthma. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.060
• 作为产物：
  描述：

  5-[(2-氨基-1,3-噻唑-5-基)硫烷基]-2-甲氧基-4-甲基苯甲酸 在 N-羟基-7-氮杂苯并三氮唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 N-(5-((5-(4-乙酰基哌嗪-1-羰基)-4-甲氧基-2-甲基苯基)硫基)噻唑-2-基)-
  参考文献：
  名称：

  Discovery and SAR of 2-amino-5-(thioaryl)thiazoles as potent and selective Itk inhibitors

  摘要：

  A series of structurally novel aminothiazole based small molecule inhibitors of Itk were prepared to elucidate their structure-activity relationships (SARs), selectivity, and cell activity in inhibiting IL-2 secretion in a Jurkat T-cell assay. Compound 3 is identified as a potent and selective Itk inhibitor which inhibits anti-TCR antibody induced IL-2 production in mice in vivo and was previously reported to reduce lung inflammation in a mouse model of ovalbumin induced allergy/asthma. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.060

文献信息

• Thiazolyl inhibitors of Tec family tyrosine kinases
  申请人：——

  公开号：US20030069238A1

  公开（公告）日：2003-04-10

  Novel thiazolyl compounds and salts thereof, pharmaceutical compositions containing such compounds, and methods of using such compounds in the treatment of Tec family tyrosine kinase-associated disorders such as cancer, immunologic disorders and allergic disorders.

  新型噻唑基化合物及其盐，含有这种化合物的药物组合物，以及在治疗 Tec 家族酪氨酸激酶相关疾病（如癌症、免疫性疾病和过敏性疾病）中使用这种化合物的方法。
• [EN] THIAZOLYL INHIBITORS OF TEC FAMILY TYROSINE KINASES<br/>[FR] INHIBITEURS THIAZOLYL DES TYROSINE KINASES DE LA FAMILLE TEC
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2002050071A1

  公开（公告）日：2002-06-27

  Novel thiazolyl compounds and salts thereof, pharmaceutical compositions containing such compounds, and methods of using such compounds in the treatment of Tec family tyrosine kinase-associated disorders such as cancer, immunologic disorders and allergic disorders.

  新型噻唑基化合物及其盐，含有这种化合物的药物组合物，以及使用这种化合物治疗Tec家族酪氨酸激酶相关疾病（如癌症、免疫性疾病和过敏性疾病）的方法。
• Thiazolyl inhibitors of tec family tyrosine kinases
  申请人：Bristol-Myers Squibb Company

  公开号：EP1671969A2

  公开（公告）日：2006-06-21

  Thiazolyl compounds and salts thereof, pharmaceutical compositions containing such compounds, and use of such compounds in the treatment of Tec family tyrosine kinase-associated disorders such as cancer, immunologic disorders and allergic disorders.

  噻唑基化合物及其盐类、含有此类化合物的药物组合物，以及此类化合物在治疗 Tec 家族酪氨酸激酶相关疾病（如癌症、免疫性疾病和过敏性疾病）中的用途。
• THIAZOLYL INHIBITORS OF TEC FAMILY TYROSINE KINASES
  申请人：Bristol-Myers Squibb Company

  公开号：EP1347971A1

  公开（公告）日：2003-10-01
• US6706717B2
  申请人：——

  公开号：US6706717B2

  公开（公告）日：2004-03-16