N-Benzyl-4-bromo-3,5-dihydroxy-benzamide | 675850-37-0

• 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: N-Benzyl-4-bromo-3,5-dihydroxy-benzamide
• 英文别名: N-benzyl-4-bromo-3,5-dihydroxybenzamide
• CAS: 675850-37-0
• 化学式: C₁₄H₁₂BrNO₃
• 分子量: 322.158
• InChiKey: BKMXLJHYQMXAFC-UHFFFAOYSA-N

物化性质

• 沸点：
  431.8±45.0 °C(Predicted)
• 密度：
  1.582±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-溴-3,5-二羟基苯甲酸 、 苄胺 以39%的产率得到N-Benzyl-4-bromo-3,5-dihydroxy-benzamide
  参考文献：
  名称：

  The use of substituted carbocyclic compounds as rotamases inhibitors

  摘要：

  本发明涉及将某种化合物作为旋转酶的抑制剂使用，其中该化合物具有以下结构：        A-X-Y     (I)其中A为环烷基、取代环烷基、杂环烷基、取代杂环烷基、芳基、取代芳基、杂芳基或取代杂芳基；X为间隔物，可从X1或X2中选择，其中X1可从以下组中选择：-[(CRaRb)n-NRc-CO-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-CS-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-C(N-CN)-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-C(N-Re)-NRd-(CRaRb)m]t-，-[(CRaRb)n-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-CO-O-(CRaRb)m]t-，-[(CRaRb)n-O-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-O-(CRaRb)m]t-，-[(CRaRb)n-SRc-(CRaRb)m]t-；其中X2可从以下组中选择：-[(CRaRb)n-CO-(CRaRb)m]t-，-[(CRaRb)n-CS-(CRaRb)m]t-，-[(CRaRb)n-NRc-CO-(CRaRb)m]t-，-[(CRaRb)n-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-CS-(CRaRb)m]t-，-[(CRaRb)n-CS-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-SO2-(CRaRb)m]t-，-[(CRaRb)n-SO2-NRc-(CRaRb)m]t-，-[(CRaRb)n-SO-(CRaRb)m]t-，-[(CRaRb)n-SO2-(CRaRb)m]t-，-[(CRaRb)n]t-；其中n和m相互独立选择，为0到10之间的任意整数，条件是如果n为0，则m与0不同，如果m为0，则n与0不同；其中t从n和/或m中独立选择，为0到10之间的任意整数；其中Ra、Rb、Rc、Rd和Re相互独立选择，可从H、烷基、环烷基、芳基、杂芳基和杂环烷基中选择；Y可从烷基、取代烷基、环烷基、取代环烷基、环烯基、取代环烯基、杂环烷基、取代杂环烷基、单不饱和杂环烷基、多不饱和杂环烷基、单取代多不饱和杂环烷基、多取代多不饱和杂环烷基、芳基、取代芳基、杂芳基和取代杂芳基中选择，其中Y与肽不同。

  公开号：

  EP1402888A1

文献信息

• The use of substituted carbocyclic compounds as rotamases inhibitors
  申请人：Jerini AG

  公开号：EP1402888A1

  公开（公告）日：2004-03-31

  The present invention is related to the use of a compound as an inhibitor to a rotamase, whereby the compound has the structure:         A-X-Y     (I) wherein A is cycloalkyl, substituted cycloalkyl, heterocyclyl, substituted heterocyclyl, aryl, substituted aryl, heteroaryl or substituted heteroaryl; X is a spacer and is selected from X1 or X2, wherein X1 is selected from the group comprising -[(CRaRb)n-NRc-CO-NRd-(CRaRb)m]t-, -[(CRaRb)n-NRc-CS-NRd-(CRaRb)m]t-, -[(CRaRb)n-NRc-C(N-CN)-NRd-(CRaRb)m]t-, -[(CRaRb)n-NRc-C(N-Re)-NRd-(CRaRb)m]t-, -[(CRaRb)n-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-CO-O-(CRaRb)m]t-, -[(CRaRb)n-O-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-O-(CRaRb)m]t-, -[(CRaRb)n-SRc-(CRaRb)m]t-; wherein X2 is selected from the group comprising - [(CRaRb)n-CO-(CRaRb)m]t-, -[(CRaRb)n-CS-(CRaRb)m]t-, -[(CRaRb)n-NRc-CO-(CRaRb)m]t-, -[(CRaRb)n-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-CS-(CRaRb)m]t-, -[(CRaRb)n-CS-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-SO2-(CRaRb)m]t-, -[(CRaRb)n-SO2-NRc-(CRaRb)m]t-, -[(CRaRb)n-SO-(CRaRb)m]t-, -[(CRaRb)n-SO2-(CRaRb)m]t-, -[(CRaRb)n]t-; wherein n and m are independently selected from each other and are any integer between 0 and 10 provided that if n is 0, m is different from 0, and if m is 0, n is different from 0; wherein t is independently selected from n and/or m and is any integer between 0 and 10; wherein Ra, Rb, Rc, Rd and Re are independently from each other selected from the group comprising H, alkyl, cycloalkyl, aryl, heteroaryl and heterocyclyl; and wherein Y is selected from the group comprising alkyl, substituted alkyl, cycloalkyl, substituted cycloalkyl, cycloalkenyl, substituted cycloalkenyl, heterocyclyl, substituted heterocyclyl, mono-unsaturated heterocyclyl, poly-unsaturated heterocyclyl, mono-substituted poly-unsaturated heterocyclyl, poly-substituted poly-unsaturated heterocyclyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl, wherein Y is different from a peptide.

  本发明涉及将某种化合物作为旋转酶的抑制剂使用，其中该化合物具有以下结构：        A-X-Y     (I)其中A为环烷基、取代环烷基、杂环烷基、取代杂环烷基、芳基、取代芳基、杂芳基或取代杂芳基；X为间隔物，可从X1或X2中选择，其中X1可从以下组中选择：-[(CRaRb)n-NRc-CO-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-CS-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-C(N-CN)-NRd-(CRaRb)m]t-，-[(CRaRb)n-NRc-C(N-Re)-NRd-(CRaRb)m]t-，-[(CRaRb)n-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-CO-O-(CRaRb)m]t-，-[(CRaRb)n-O-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-O-(CRaRb)m]t-，-[(CRaRb)n-SRc-(CRaRb)m]t-；其中X2可从以下组中选择：-[(CRaRb)n-CO-(CRaRb)m]t-，-[(CRaRb)n-CS-(CRaRb)m]t-，-[(CRaRb)n-NRc-CO-(CRaRb)m]t-，-[(CRaRb)n-CO-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-CS-(CRaRb)m]t-，-[(CRaRb)n-CS-NRc-(CRaRb)m]t-，-[(CRaRb)n-NRc-SO2-(CRaRb)m]t-，-[(CRaRb)n-SO2-NRc-(CRaRb)m]t-，-[(CRaRb)n-SO-(CRaRb)m]t-，-[(CRaRb)n-SO2-(CRaRb)m]t-，-[(CRaRb)n]t-；其中n和m相互独立选择，为0到10之间的任意整数，条件是如果n为0，则m与0不同，如果m为0，则n与0不同；其中t从n和/或m中独立选择，为0到10之间的任意整数；其中Ra、Rb、Rc、Rd和Re相互独立选择，可从H、烷基、环烷基、芳基、杂芳基和杂环烷基中选择；Y可从烷基、取代烷基、环烷基、取代环烷基、环烯基、取代环烯基、杂环烷基、取代杂环烷基、单不饱和杂环烷基、多不饱和杂环烷基、单取代多不饱和杂环烷基、多取代多不饱和杂环烷基、芳基、取代芳基、杂芳基和取代杂芳基中选择，其中Y与肽不同。
• New compounds for the inhibition of undesired cell proliferation and use thereof
  申请人：Jerini AG

  公开号：EP1402887A1

  公开（公告）日：2004-03-31

  The present invention is related to the use of a compound for the manufacture of a medicament for the treatment of a disease, whereby the disease involves an abnormal cell proliferation, an undesired cell proliferation, an abnormal mitosis and/or an undesired mitosis. whereby the compound has the structure:         A-X-Y     (I) wherein A is cycloalkyl, substituted cycloalkyl, heterocyclyl, substituted heterocyclyl, aryl, substituted aryl, heteroaryl or substituted heteroaryl; X is a spacer and is selected from X1 or X2, wherein X1 is selected from the group comprising -[(CRaRb)n-NRc-CO-NRd-(CRaRb)m]t-, [(CRaRb)n-NRc-CS-NRd-(CRaRb)m]t-, -[(CRaRb)n-NRc-C(N-CN)-NRd-(CRaRb)m]t-, -[(CRaRb)n-NRc-C(N-Re)-NRd-(CRaRb)m]t-, -[(CRaRb)n-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-CO-O-(CRaRb)m]t-, -[(CRaRb)n-O-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-O-(CRaRb)m]t-, -[(CRaRb)n-SRc-(CRaRb)m]t-; wherein X2 is selected from the group comprising -[(CRaRb)n-CO-(CRaRb)m]t-, -[(CRaRb)n-CS-(CRaRb)m]t-, -[(CRaRb)n-NRc-CO-(CRaRb)m]t-, -[(CRaRb)n-CO-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-CS-(CRaRb)m]t-, -[(CRaRb)n-CS-NRc-(CRaRb)m]t-, -[(CRaRb)n-NRc-SO2-(CRaRb)m]t-, -[(CRaRb)n-SO2-NRc-(CRaRb)m]t-, -[(CRaRb)n-SO-(CRaRb)m]t-, -[(CRaRb)n-SO2-(CRaRb)m]t-, -[(CRaRb)n]t-; wherein n and m are independently selected from each other and are any integer between 0 and 10 provided that if n is 0, m is different from 0, and if m is 0, n is different from 0; wherein t is independently selected from n and/or m and is any integer between 0 and 10; wherein Ra, Rb, Rc, Rd and Re are independently from each other selected from the group comprising H, alkyl, cycloalkyl, aryl, heteroaryl and heterocyclyl; and wherein Y is selected from the group comprising alkyl, substituted alkyl, cycloalkyl, substituted cycloalkyl, cycloalkenyl, substituted cycloalkenyl, heterocyclyl, substituted heterocyclyl, mono-unsaturated heterocyclyl, poly-unsaturated heterocyclyl, mono-substituted poly-unsaturated heterocyclyl, poly-substituted poly-unsaturated heterocyclyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl, wherein Y is different from a peptide.

  本发明涉及一种化合物用于制造治疗疾病的药物，其中该疾病涉及异常细胞增殖、不良细胞增殖、异常有丝分裂和/或不良有丝分裂，其中该化合物具有以下结构：A-X-Y（I），其中A为环烷基、取代环烷基、杂环烷基、取代杂环烷基、芳香族、取代芳香族、杂芳香族或取代杂芳香族；X为间隔物，选择自X1或X2，其中X1选择自包括-[(CRaRb)n-NRc-CO-NRd-(CRaRb)m]t-、[(CRaRb)n-NRc-CS-NRd-(CRaRb)m]t-、-[(CRaRb)n-NRc-C(N-CN)-NRd-(CRaRb)m]t-、-[(CRaRb)n-NRc-C(N-Re)-NRd-(CRaRb)m]t-、-[(CRaRb)n-CO-NRc-(CRaRb)m]t-、-[(CRaRb)n-NRc-(CRaRb)m]t-、-[(CRaRb)n-NRc-CO-O-(CRaRb)m]t-、-[(CRaRb)n-O-CO-NRc-(CRaRb)m]t-、-[(CRaRb)n-O-(CRaRb)m]t-、-[(CRaRb)n-SRc-(CRaRb)m]t-；其中X2选择自包括-[(CRaRb)n-CO-(CRaRb)m]t-、-[(CRaRb)n-CS-(CRaRb)m]t-、-[(CRaRb)n-NRc-CO-(CRaRb)m]t-、-[(CRaRb)n-CO-NRc-(CRaRb)m]t-、-[(CRaRb)n-NRc-CS-(CRaRb)m]t-、-[(CRaRb)n-CS-NRc-(CRaRb)m]t-、-[(CRaRb)n-NRc-SO2-(CRaRb)m]t-、-[(CRaRb)n-SO2-NRc-(CRaRb)m]t-、-[(CRaRb)n-SO-(CRaRb)m]t-、-[(CRaRb)n-SO2-(CRaRb)m]t-、-[(CRaRb)n]t-；其中n和m彼此独立选择且为0和10之间的任意整数，条件是如果n为0，则m不等于0，如果m为0，则n不等于0；其中t独立选择自n和/或m，为0和10之间的任意整数；其中Ra、Rb、Rc、Rd和Re独立于彼此选择自包括H、烷基、环烷基、芳香族、杂芳香族和杂环烷基；Y选择自包括烷基、取代烷基、环烷基、取代环烷基、环烷烯基、取代环烷烯基、杂环烷基、取代杂环烷基、单不饱和杂环烷基、多不饱和杂环烷基、单取代多不饱和杂环烷基、多取代多不饱和杂环烷基、芳香族、取代芳香族、杂芳香族和取代杂芳香族，其中Y与肽不同。