1-(10,11-oxidoundecanyl)-3,7-dimethylxanthine | 156918-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 1-(10,11-oxidoundecanyl)-3,7-dimethylxanthine
• 英文别名: 1-(10,11-Oxidoundecyl)-3,7-dimethylxanthine；3,7-Dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
• CAS: 156918-66-0
• 化学式: C₁₈H₂₈N₄O₃
• 分子量: 348.445
• InChiKey: UYMUSANDBGGFGJ-UHFFFAOYSA-N

物化性质

• 沸点：
  541.0±46.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  71
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(10,11-oxidoundecanyl)-3,7-dimethylxanthine 、 十二烷基伯胺 在 十二烷基伯胺 作用下， 生成 1-(11-(dodecylamino)-10-hydroxyundecyl)-3,7-dimethylxanthine
  参考文献：
  名称：

  Cell signaling inhibitors

  摘要：

  治疗化合物的化学式为：(X)j-(非环核心基团)，其中j为整数，范围为1到3，核心基团为非环状，X为拉丁混合物、R或S对映体、溶剂化物、水合物或盐：##STR1## *C为手性碳原子，n为整数，范围为1到4（最好为1到3），(CH.sub.2).sub.n的一个或多个碳原子可能被酮基或羟基取代，m为整数，范围为1到14。独立地，R.sub.1和R.sub.2可能是氢、直链或支链烷烃或烯烃，长度最多为12个碳原子，或--(CH.sub.2).sub.w R.sub.5，其中w为整数，范围为2到14，R.sub.5为单、双或三取代或未取代的芳基，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基。或共同，R.sub.1和R.sub.2形成一个取代或未取代的、饱和或不饱和的杂环基团，碳原子数为4到8，其中N为杂原子。R.sub.3为氢或C.sub.1-3。或者，治疗化合物也可以具有以下化学式：##STR2## 其中R.sub.4为氢、直链或支链烷烃或烯烃，长度最多为8个碳原子，--(CH.sub.2).sub.w R.sub.5，其中w为整数，范围为2到14，R.sub.5为单、双或三取代或未取代的芳基，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基，或取代或未取代的、饱和或不饱和的杂环基团，碳原子数为4到8。r和s独立地为整数，范围为1到4，和不大于5。t为整数，范围为1到14，(CH.sub.2).sub.s或(CH.sub.2).sub.t的一个或多个碳原子可能被酮基或羟基取代。

  公开号：

  US05470878A1
• 作为产物：
  描述：

  1-(10-acetoxy-11-bromoundecanyl)-3,7-dimethylxanthine 以57.5的产率得到1-(10,11-oxidoundecanyl)-3,7-dimethylxanthine
  参考文献：
  名称：

  Cell signaling inhibitors

  摘要：

  治疗化合物的化学式为：(X)j-(非环核心基团)，其中j为整数，范围为1到3，核心基团为非环状，X为拉丁混合物、R或S对映体、溶剂化物、水合物或盐：##STR1## *C为手性碳原子，n为整数，范围为1到4（最好为1到3），(CH.sub.2).sub.n的一个或多个碳原子可能被酮基或羟基取代，m为整数，范围为1到14。独立地，R.sub.1和R.sub.2可能是氢、直链或支链烷烃或烯烃，长度最多为12个碳原子，或--(CH.sub.2).sub.w R.sub.5，其中w为整数，范围为2到14，R.sub.5为单、双或三取代或未取代的芳基，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基。或共同，R.sub.1和R.sub.2形成一个取代或未取代的、饱和或不饱和的杂环基团，碳原子数为4到8，其中N为杂原子。R.sub.3为氢或C.sub.1-3。或者，治疗化合物也可以具有以下化学式：##STR2## 其中R.sub.4为氢、直链或支链烷烃或烯烃，长度最多为8个碳原子，--(CH.sub.2).sub.w R.sub.5，其中w为整数，范围为2到14，R.sub.5为单、双或三取代或未取代的芳基，R.sub.5上的取代基为羟基、氯、氟、溴或C.sub.1-6烷氧基，或取代或未取代的、饱和或不饱和的杂环基团，碳原子数为4到8。r和s独立地为整数，范围为1到4，和不大于5。t为整数，范围为1到14，(CH.sub.2).sub.s或(CH.sub.2).sub.t的一个或多个碳原子可能被酮基或羟基取代。

  公开号：

  US05470878A1

文献信息

• Methods for using therapeutic compounds containing xanthinyl
  申请人：Cell Therapeutics, Inc.

  公开号：US06043250A1

  公开（公告）日：2000-03-28

  Therapeutic compounds with at least one carboxylic acid, ester or amide-substituted side chain have the formula: CORE MOIETY --(R).sub.j wherein j is an integer from one to three. The core moiety is non-cyclic or cyclic (carbocyclic or heterocyclic). R may be selected from among hydrogen, halogen, hydroxyl, amino, substituted or unsubstituted C(.sub.1-10) alkyl, C(.sub.2-10) alkenyl, carbocyclic or heterocyclic groups and at least one R has the formula I: ##STR1## wherein: one or two p are the integer one, otherwise p is two; and n is an integer from three to twenty; R.sub.1 is selected from the group consisting of substituted and unsubstituted CH.sub.2 ; NR.sub.3, R.sub.3 being hydrogen, substituted or unsubstituted C(.sub.1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl or C.sub.(1-20) hydroxyalkyl, or carbocyclic or heterocyclic group; O; --CHR.sub.4 O--, R.sub.4 being substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl, C.sub.(1-20) hydroxyalkyl, or R.sub.2 and R.sub.4 join to form a substituted or unsubstituted heterocycle having four to seven ring atoms, the ether group --O-- of --CHR.sub.4 O-- being a member of the heterocycle. R.sub.2 is selected from the group consisting of hydrogen; halogen; substituted or unsubstituted C.sub.(1-10) alkyl; C.sub.(1-10) alkoxyl; C.sub.(2-10) alkenyl; C.sub.(1-10) hydroxyalkyl; --A(R.sub.5).sub.m, A being N or 0, m being one or two and R.sub.5 being hydrogen, a substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(1-10) alkoxyl, C.sub.(2-10) alkenyl or C.sub.(1-10) hydroxyalkyl), or carbocyclic or heterocyclic group. At least one of R.sub.1 is NR.sub.3, O or --CHR.sub.4 O--, or R.sub.2 is --A(R.sub.5).sub.m. The compounds and pharmaceutical compositions thereof are useful as therapies for diseases advanced via intracellular signaling through specific intracellular signaling pathways by mediating a signaling response to an external stimuli.

  具有至少一个羧酸、酯或酰胺取代侧链的治疗化合物具有以下公式：CORE MOIETY --(R).sub.j，其中j是从一到三的整数。核心基团是非环状或环状（碳环或杂环）。R可以从氢、卤素、羟基、氨基、取代或未取代的C(.sub.1-10)烷基、C(.sub.2-10)烯基、碳环或杂环基团中选择，至少一个R具有以下公式I：##STR1##其中：一个或两个p是整数一，否则p为二；n是从三到二十的整数；R.sub.1从取代和未取代的CH.sub.2；NR.sub.3中选择，R.sub.3为氢、取代或未取代的C(.sub.1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基或C.sub.(1-20)羟基烷基，或碳环或杂环基团；O；--CHR.sub.4 O--，R.sub.4为取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基、C.sub.(1-20)羟基烷基，或R.sub.2和R.sub.4连接形成具有四到七个环原子的取代或未取代杂环，--CHR.sub.4 O--的醚基--O--是杂环的成员。R.sub.2从氢；卤素；取代或未取代的C.sub.(1-10)烷基；C.sub.(1-10)烷氧基；C.sub.(2-10)烯基；C.sub.(1-10)羟基烷基；--A(R.sub.5).sub.m中选择，A为N或0，m为一或二，R.sub.5为氢、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基或C.sub.(1-10)羟基烷基，或碳环或杂环基团。R.sub.1中至少有一个为NR.sub.3、O或--CHR.sub.4 O--，或R.sub.2为--A(R.sub.5).sub.m。这些化合物及其制药组合物可用作通过介导对外部刺激的信号响应来通过特定细胞内信号传导途径推进的疾病的治疗方法。
• Therapeutic compounds containing pyrimidinyl moieties
  申请人：Cell Therapeutics, Inc.

  公开号：US05807862A1

  公开（公告）日：1998-09-15

  Therapeutic compounds with at least one carboxylic acid, ester or amide-substituted side chain have the formula: CORE MOIETY--(R).sub.j wherein j is an integer from one to three. The core moiety is non-cyclic or cyclic (carbocyclic or heterocyclic). R may be selected from among hydrogen, halogen, hydroxyl, amino, substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(2-10) alkenyl, carbocyclic or heterocyclic groups and at least one R has the formula I: ##STR1## wherein: one or two p are the integer one, otherwise p is two; and n is an integer from three to twenty; R.sub.1 is selected from the group consisting of substituted and unsubstituted CH.sub.2 ; NR.sub.3, R.sub.3 being hydrogen, substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl or C.sub.(1-20) hydroxyalkyl, or carbocyclic or heterocyclic group; O; --CHR.sub.4 O--, R.sub.4 being substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl, C.sub.(1-20) hydroxyalkyl, or R.sub.2 and R.sub.4 join to form a substituted or unsubstituted heterocycle having four to seven ring atoms, the ether group --O-- of --CHR.sub.4 O-- being a member of the heterocycle. R.sub.2 is selected from the group consisting of hydrogen; halogen; substituted or unsubstituted C.sub.(1-10) alkyl; C.sub.(1-10) alkoxyl; C.sub.(2-10) alkenyl; C.sub.(1-10) hydroxyalkyl; --A(R.sub.5).sub.m, A being N or O, m being one or two and R.sub.5 being hydrogen, a substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(1-10) alkoxyl, C.sub.(2-10) alkenyl or C.sub.(1-10) hydroxyalkyl), or carbocyclic or heterocyclic group. At least one of R.sub.1 is NR.sub.3, O or --CHR.sub.4 O--, or R.sub.2 is --A(R.sub.5).sub.m. The compounds and pharmaceutical compositions thereof are useful as therapies for diseases advanced via intracellular signaling through specific intracellular signaling pathways by mediating a signaling response to an external stimuli.

  具有至少一个羧酸、酯或酰胺取代侧链的治疗化合物具有以下公式：CORE MOIETY--(R).sub.j，其中j是从一到三的整数。核心基团是非环状或环状（碳环或杂环）。R可以从氢、卤素、羟基、氨基、取代或未取代的C.sub.(1-10)烷基、C.sub.(2-10)烯基、碳环或杂环基团中选择，至少一个R具有以下公式I：##STR1##其中：一个或两个p是整数一，否则p是二；n是从三到二十的整数；R.sub.1从取代和未取代的CH.sub.2；NR.sub.3中选择，R.sub.3为氢、取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基或C.sub.(1-20)羟基烷基，或碳环或杂环基团；O；--CHR.sub.4 O--，R.sub.4为取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基、C.sub.(1-20)羟基烷基，或R.sub.2和R.sub.4结合形成具有四到七个环原子的取代或未取代杂环，--CHR.sub.4 O--的醚基--O--是杂环的成员。R.sub.2从氢、卤素、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基、C.sub.(1-10)羟基烷基；--A(R.sub.5).sub.m中选择，A为N或O，m为一或二，R.sub.5为氢、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基或C.sub.(1-10)羟基烷基，或碳环或杂环基团。R.sub.1中至少有一个为NR.sub.3、O或--CHR.sub.4 O--，或R.sub.2为--A(R.sub.5).sub.m。这些化合物及其制药组合物可用作通过介导对外部刺激的信号响应来通过特定细胞内信号传导途径推进的疾病的治疗方法。
• Therapeutic compounds containing xanthinyl
  申请人：Cell Therapeutics, Inc.

  公开号：US06100271A1

  公开（公告）日：2000-08-08

  Therapeutic compounds with at least one carboxylic acid, ester or amide-substituted side chain have the formula: CORE MOIETY --(R).sub.j wherein j is an integer from one to three. The core moiety is non-cyclic or cyclic (carbocyclic or heterocyclic). R may be selected from among hydrogen, halogen, hydroxyl, amino, substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(2-10) alkenyl, carbocyclic or heterocyclic groups and at least one R has the formula I: ##STR1## wherein: one or two p are the integer one, otherwise p is two; and n is an integer from three to twenty; R.sub.1 is selected from the group consisting of substituted and unsubstituted CH.sub.2 ; NR.sub.3, R.sub.3 being hydrogen, substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl or C.sub.(1-20) hydroxyalkyl, or carbocyclic or heterocyclic group; O; --CHR.sub.4 O--, R.sub.4 being substituted or unsubstituted C.sub.(1-20) alkyl, C.sub.(1-20) alkoxyl, C.sub.(2-20) alkenyl, C.sub.(1-20) hydroxyalkyl, or R.sub.2 and R.sub.4 join to form a substituted or unsubstituted heterocycle having four to seven ring atoms, the ether group --O-- of --CHR.sub.4 O-- being a member of the heterocycle. R.sub.2 is selected from the group consisting of hydrogen; halogen; substituted or unsubstituted C.sub.(1-10) alkyl; C.sub.(1-10) alkoxyl; C.sub.(2-10) alkenyl; C.sub.(1-10) hydroxyallyl; --A(R.sub.5).sub.m, A being N or O, m being one or two and R.sub.5 being hydrogen, a substituted or unsubstituted C.sub.(1-10) alkyl, C.sub.(1-10) alkoxyl, C.sub.(2-10) alkenyl or C.sub.(1-10) hydroxyalkyl), or carbocyclic or heterocyclic group. At least one of R.sub.1 is NR.sub.3, O or --CHR.sub.4 O--, or R.sub.2 is --A(R.sub.5).sub.m. The compounds and pharmaceutical compositions thereof are useful as therapies for diseases advanced via intracellular signaling through specific intracellular signaling pathways by mediating a signaling response to an external stimuli.

  具有至少一个羧酸、酯或酰胺取代侧链的治疗化合物具有以下公式：CORE MOIETY --(R).sub.j，其中j是从一到三的整数。核心基团是非环状或环状（碳环或杂环）。R可以从氢、卤素、羟基、氨基、取代或未取代的C.sub.(1-10)烷基、C.sub.(2-10)烯基、碳环或杂环基团中选择，至少一个R具有以下公式I：##STR1##其中：一个或两个p是整数一，否则p为二；n是从三到二十的整数；R.sub.1从取代和未取代的CH.sub.2；NR.sub.3中选择，R.sub.3为氢、取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基或C.sub.(1-20)羟基烷基，或碳环或杂环基团；O；--CHR.sub.4 O--，R.sub.4为取代或未取代的C.sub.(1-20)烷基、C.sub.(1-20)烷氧基、C.sub.(2-20)烯基、C.sub.(1-20)羟基烷基，或R.sub.2和R.sub.4结合形成具有四到七个环原子的取代或未取代杂环，--CHR.sub.4 O--的醚基--O--为杂环的成员。R.sub.2从氢；卤素；取代或未取代的C.sub.(1-10)烷基；C.sub.(1-10)烷氧基；C.sub.(2-10)烯基；C.sub.(1-10)羟基烯基；--A(R.sub.5).sub.m中选择，A为N或O，m为一或二，R.sub.5为氢、取代或未取代的C.sub.(1-10)烷基、C.sub.(1-10)烷氧基、C.sub.(2-10)烯基或C.sub.(1-10)羟基烷基，或碳环或杂环基团。R.sub.1中至少有一个为NR.sub.3、O或--CHR.sub.4 O--，或R.sub.2为--A(R.sub.5).sub.m。这些化合物及其制药组合物可用作通过介导对外部刺激的信号响应来通过特定细胞内信号传导途径推进的疾病的治疗方法。
• Manufacture of polyglutamate-therapeutic agent conjugates
  申请人：Cell Therapeutics, Inc.

  公开号：US20030054977A1

  公开（公告）日：2003-03-20

  The invention provides new processes for preparing polyglutamic acid-therapeutic agent conjugates for clinical development and pharmaceutical use, and polyglutamic acid-therapeutic agent conjugates prepared by these processes.

  该发明提供了制备聚谷氨酸-治疗剂共轭物的新工艺，用于临床开发和药物使用，以及通过这些工艺制备的聚谷氨酸-治疗剂共轭物。
• NOVEL EPOXIDE-CONTAINING COMPOUNDS
  申请人：CELL THERAPEUTICS, INC.

  公开号：EP0662834A1

  公开（公告）日：1995-07-19