4-ethyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-3,5-dimethyl-1H-pyrrole | 1388227-33-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-ethyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-3,5-dimethyl-1H-pyrrole
• CAS: 1388227-33-5
• 化学式: C₁₈H₂₁N₃O
• 分子量: 295.384
• InChiKey: CCGODZVWUBQVFP-MFOYZWKCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  53.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-ethyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]-3,5-dimethyl-1H-pyrrole;chloride 在 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 以92%的产率得到4-ethyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-3,5-dimethyl-1H-pyrrole
  参考文献：
  名称：

  模型合成脯氨酸的构象分析

  摘要：

  对合成模型prodiginine进行了构象分析。在溶液中，该化合物显示出对β构象的强烈偏好，其中所有杂环都是顺式的。当分子被质子化时，这种构象提供了三个N–H基团与阴离子相互作用的理想排列。在d 6 -DMSO中也发现了甲磺酸盐的不同构型，该构型被分配为α构型，其中C环与OMe基团结合在分子内氢键中。在浓缩的CDCl 3中观察到同二聚体的形成地精胺衍生物的中性游离碱形式的溶液。盐酸和甲磺酸盐的DFT计算和固态结构与在溶液中观察到的结果非常吻合。对不同互变异构体，异构体和超分子络合物的相对能的完整研究支持了在水和气相中对β构象的偏爱。

  DOI：

  10.1021/jo301008c

文献信息

• Prodigiosin analogs
  申请人：Institute For Cancer Research

  公开号：US10654801B2

  公开（公告）日：2020-05-19

  Prodigiosin analogs which reactivate the p53 pathway are provided, as well as compositions of these compounds, and methods for reactivation of the p53 pathway using these compounds are provided. The prodigiosin analogs may be used to treat cancer in which p53 mutation plays a role, including prostate cancer, breast cancer, kidney cancer, ovarian cancer, lymphoma, leukemia, and glioblastoma, among others.

  本研究提供了可重新激活 p53 通路的原薯蓣皂苷类似物以及这些化合物的组合物，并提供了使用这些化合物重新激活 p53 通路的方法。原薯蓣皂苷类似物可用于治疗 p53 突变起作用的癌症，包括前列腺癌、乳腺癌、肾癌、卵巢癌、淋巴瘤、白血病和胶质母细胞瘤等。
• Prodigiosin analogs and methods of use
  申请人：Institute for Cancer Research

  公开号：US10870640B2

  公开（公告）日：2020-12-22

  Prodigiosin analogs which reactivate the p53 pathway are provided, as well as compositions of these compounds, and methods for reactivation of the p53 pathway using these compounds are provided. The prodigiosin analogs may be used to treat cancer in which p53 mutation plays a role, including prostate cancer, breast cancer, kidney cancer, ovarian cancer, lymphoma, leukemia, and glioblastoma, among others.

  本研究提供了可重新激活 p53 通路的原薯蓣皂苷类似物以及这些化合物的组合物，并提供了使用这些化合物重新激活 p53 通路的方法。原薯蓣皂苷类似物可用于治疗 p53 突变起作用的癌症，包括前列腺癌、乳腺癌、肾癌、卵巢癌、淋巴瘤、白血病和胶质母细胞瘤等。
• Prodigiosin Analogs
  申请人：Institute For Cancer Research d/b/a The Research Institute Of Fox Chase Cancer Center

  公开号：US20190119207A1

  公开（公告）日：2019-04-25

  Prodigiosin analogs which reactivate the p53 pathway are provided, as well as compositions of these compounds, and methods for reactivation of the p53 pathway using these compounds are provided. The prodigiosin analogs may be used to treat cancer in which p53 mutation plays a role, including prostate cancer, breast cancer, kidney cancer, ovarian cancer, lymphoma, leukemia, and glioblastoma, among others.
• Prodigiosin Analogs And Methods Of Use
  申请人：Institute For Cancer Research d/b/a The Research Institute of Fox Chase Cancer Center

  公开号：US20210139465A1

  公开（公告）日：2021-05-13

  Prodigiosin analogs which reactivate the p53 pathway are provided, as well as compositions of these compounds, and methods for reactivation of the p53 pathway using these compounds are provided. The prodigiosin analogs may be used to treat cancer in which p53 mutation plays a role, including prostate cancer, breast cancer, kidney cancer, ovarian cancer, lymphoma, leukemia, and glioblastoma, among others.
• [EN] PRODIGIOSIN ANALOGS<br/>[FR] ANALOGUES DE LA PRODIGIOSINE
  申请人：INST FOR CANCER RES D/B/A THE RES INST OF FOX CHASE CANCER CENTER

  公开号：WO2017177216A1

  公开（公告）日：2017-10-12

  Prodigiosin analogs which reactivate the p53 pathway are provided, as well as compositions of these compounds, and methods for reactivation of the p53 pathway using these compounds are provided. The prodigiosin analogs may be used to treat cancer in which p53 mutation plays a role, including prostate cancer, breast cancer, kidney cancer, ovarian cancer, lymphoma, leukemia, and glioblastoma, among others.