3-[7-(2,4-dimethoxy-phenyl)-2,3-dihydro-[1,4]thiazepin-5-yl]-4-hydroxy-6-methyl-pyran-2-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[7-(2,4-dimethoxy-phenyl)-2,3-dihydro-[1,4]thiazepin-5-yl]-4-hydroxy-6-methyl-pyran-2-one
• 英文别名: 3-[7-(2,4-Dimethoxy-phenyl)-2,3-dihydro-[1,4]thiazepin-5-yl]-4-hydroxy-6-methyl-pyran-2-one；3-[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
• 化学式: C₁₉H₁₉NO₅S
• 分子量: 373.43
• InChiKey: XLABDDWRKJWUMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-[7-(2,4-二甲氧基苯基)-2,3,6,7-四氢-1,4-硫氮杂卓-5-基]-4-羟基-6-甲基-2H-吡喃-2-酮 、 2,3-二氯-5,6-二氰基-1,4-苯醌 在 acetonitrile-water 作用下， 以 甲苯 为溶剂， 反应 0.33h， 以to provide 3-[7-(2,4-dimethoxy-phenyl)-2,3-dihydro-[1,4]thiazepin-5-yl]-4-hydroxy-6-methyl-pyran-2-one (35 mg) as an orange powder的产率得到3-[7-(2,4-dimethoxy-phenyl)-2,3-dihydro-[1,4]thiazepin-5-yl]-4-hydroxy-6-methyl-pyran-2-one
  参考文献：
  名称：

  Substituted 1, 4-thiazepine and analogs as activators of caspases and inducers of apoptosis and the use thereof

  摘要：

  本发明涉及被一般式I所代表的取代的1,4-噻唑烷及其类似物，其中虚线、A1、A2、A3、X1和R1在此被定义。本发明还涉及发现具有I式化合物的激活剂和诱导凋亡剂的发现。因此，本发明的caspase激活剂和凋亡诱导剂可用于在各种临床病况中诱导细胞死亡，其中不受控制的异常细胞的生长和扩散。

  公开号：

  US20020010169A1

文献信息

• SUBSTITUTED 1,4-THIAZEPINE AND ANALOGS AS ACTIVATORS OF CASPASES AND INDUCERS OF APOPTOSIS AND THE USE THEREOF
  申请人：Cytovia, Inc.

  公开号：EP1324993A2

  公开（公告）日：2003-07-09
• US6861419B2
  申请人：——

  公开号：US6861419B2

  公开（公告）日：2005-03-01
• [EN] SUBSTITUTED 1,4-THIAZEPINE AND ANALOGS AS ACTIVATORS OF CASPASES AND INDUCERS OF APOPTOSIS AND THE USE THEREOF<br/>[FR] THIAZEPINE-1,4 SUBSTITUEE ET ANALOGUES DE CELLE-CI ACTIVATEURS DE CASPASES ET INDUCTEURS D'APOPTOSE, ET UTILISATION
  申请人：CYTOVIA INC

  公开号：WO2001079187A2

  公开（公告）日：2001-10-25

  The present invention is directed to substituted 1,4-thiazepine and analogs thereof, represented by the general Formula (I): wherein the dashed lines, A?1, A2, A3, X1 and R1¿ are defined herein. The present invention also relates to the discovery that compounds having Formula I are activators of capases and inducers of apoptosis. Therefore, the activators of caspases and inducers of caspases and inducers of apoptosis of this invention can be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.