甲基1,5-二甲基-1H-吡咯-2-羧酸酯 | 73476-31-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 甲基1,5-二甲基-1H-吡咯-2-羧酸酯
• 英文名称: methyl 1,5-dimethyl-1H-pyrrole-2-carboxylate
• 英文别名: 1,5-dimethyl-pyrrole-2-carboxylic acid methyl ester；Methyl-1,5-dimethylpyrrol-2-carboxylat；methyl 1,5-dimethylpyrrole-2-carboxylate
• CAS: 73476-31-0
• 化学式: C₈H₁₁NO₂
• mdl: MFCD00044616
• 分子量: 153.181
• InChiKey: MSMMSLCPGVNVNR-UHFFFAOYSA-N

物化性质

• 沸点：
  236.0±20.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  31.2
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338,P304+P340
• 危险性描述：
  H302
• 储存条件：
  | 室温 |

反应信息

• 作为反应物：
  描述：

  甲基1,5-二甲基-1H-吡咯-2-羧酸酯 在 aluminum (III) chloride 、 乙醇 、 水 、 sodium cyanoborohydride 、 sodium hydroxide 作用下， 以 四氢呋喃 、 硝基甲烷 、 1,2-二氯乙烷 为溶剂， 反应 34.0h， 生成 4-((4-(2-chlorophenyl)piperazin-1-yl)methyl)-1,5-dimethyl-1H-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  [EN] PYRROLE mTORC INHIBITORS AND USES THEREOF
  [FR] INHIBITEURS PYRROLES DE MTORC ET LEURS UTILISATIONS

  摘要：

  本发明提供了化合物、其组合物以及使用这些化合物的方法。

  公开号：

  WO2018089493A1
• 作为产物：
  描述：

  2,2,2-trichloro-1-(5-methyl-1H-pyrrol-2-yl)ethan-1-one 在 sodium methylate 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 甲基1,5-二甲基-1H-吡咯-2-羧酸酯
  参考文献：
  名称：

  [EN] PYRROLE mTORC INHIBITORS AND USES THEREOF
  [FR] INHIBITEURS PYRROLES DE MTORC ET LEURS UTILISATIONS

  摘要：

  本发明提供了化合物、其组合物以及使用这些化合物的方法。

  公开号：

  WO2018089493A1

文献信息

• PYRROLE mTORC INHIBITORS AND USES THEREOF
  申请人：Navitor Pharmaceuticals, Inc.

  公开号：US20190389843A1

  公开（公告）日：2019-12-26

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• Chemical Compounds
  申请人：Kerns K. Jeffrey

  公开号：US20070254873A1

  公开（公告）日：2007-11-01

  The invention is directed to novel indole carboxamide derivatives. Specifically, the invention is directed to compounds according to formula I: where R1, R2, R3, U and V are defined below and to pharmaceutically acceptable salts thereof. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型吲哚羧酰胺衍生物。具体而言，本发明涉及公式I所示的化合物：其中R1，R2，R3，U和V如下所定义，及其药学上可接受的盐。本发明的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性有关的疾病，如类风湿性关节炎、哮喘和COPD（慢性阻塞性肺疾病）。因此，本发明还涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物来抑制IKK2活性和治疗与此相关的疾病的方法。
• 17BetaHSD Type 5 Inhibitor
  申请人：Niimi Tatsuya

  公开号：US20110071146A1

  公开（公告）日：2011-03-24

  To provide a novel and excellent method for treating and/or preventing prostatic cancer, benign prostatic hyperplasia, acne, seborrhea, hirsutism, baldness, alopecia, precocious puberty, adrenal hypertrophy, polycystic ovary syndrome, breast cancer, lung cancer, endometriosis, leiomyoma and the like based on selective inhibitory activity against 17βHSD type 5. It was found that an N-sulfonylindole derivative, where the indole ring is substituted by a carboxy group, a carboxy-substituted lower alkyl group or a carboxy-substituted lower alkenyl group at its carbon atom, has potent selective inhibitory activity against 17βHSD type 5 and may become a therapeutic agent and/or preventive agent for benign prostatic hyperplasia, prostatic cancer and the like without accompanying adverse drug reactions due to a decrease in testosterone, and the present invention has thus been completed.

  提供一种新颖和优秀的方法，用于基于对17βHSD类型5的选择性抑制活性，治疗和/或预防前列腺癌、良性前列腺增生、痤疮、脂溢性皮炎、多毛症、秃发、脱发、早熟、肾上腺增生、多囊卵巢综合症、乳腺癌、肺癌、子宫内膜异位症、平滑肌瘤等疾病。发现一种N-磺酰基吲哚衍生物，其中吲哚环在其碳原子上被羧基取代，或者被羧基取代的低烷基或低烯基取代，具有强大的选择性抑制17βHSD类型5的活性，可能成为治疗和/或预防良性前列腺增生、前列腺癌等疾病的治疗剂和/或预防剂，而不伴随着由于睾酮降低而产生的不良药物反应，因此本发明得以完成。
• BENZODIAZEPINE COMPOUND AND PHARMACEUTICAL COMPOSITION
  申请人：Oshima Kunio

  公开号：US20130040941A1

  公开（公告）日：2013-02-14

  The present invention provides a novel benzodiazepine compound that blocks the I Kur current or the Kv1.5 channel potently and more selectively than other K + channels. The benzodiazepine compound of the invention is represented by General Formula (1) wherein R 1 , R 2 , R 3 , and R 4 are each independently hydrogen or lower alkyl; R 2 and R 3 may be linked to form lower alkylene; A 1 is lower alkylene optionally substituted with one or more hydroxy; and R 5 is group represented by wherein R 6 and R 7 are each independently hydrogen or organic group; X A and X B are each independently bond, lower alkylene, etc.

  本发明提供了一种新型苯二氮平化合物，能够有效地阻断IKur电流或Kv1.5通道，比其他K+通道更具选择性。本发明的苯二氮平化合物由通式（1）表示，其中R1、R2、R3和R4各自独立地为氢或低碳基；R2和R3可以连接形成低碳链；A1为低碳链，可选地取代一个或多个羟基；R5为由下式表示的基团：其中R6和R7各自独立地为氢或有机基团；XA和XB各自独立地为键，低碳链等。
• 17BetaHSD TYPE 5 INHIBITOR
  申请人：Niimi Tatsuya

  公开号：US20090181960A1

  公开（公告）日：2009-07-16

  To provide a novel and excellent method for treating and/or preventing prostatic cancer, benign prostatic hyperplasia, acne, seborrhea, hirsutism, baldness, alopecia, precocious puberty, adrenal hypertrophy, polycystic ovary syndrome, breast cancer, lung cancer, endometriosis, leiomyoma and the like based on selective inhibitory activity against 17βHSD type 5. It was found that an N-sulfonylindole derivative, where the indole ring is substituted by a carboxy group, a carboxy-substituted lower alkyl group or a carboxy-substituted lower alkenyl group at its carbon atom, has potent selective inhibitory activity against 17βHSD type 5 and may become a therapeutic agent and/or preventive agent for benign prostatic hyperplasia, prostatic cancer and the like without accompanying adverse drug reactions due to a decrease in testosterone, and the present invention has thus been completed.

  提供一种新颖优良的方法，用于基于对17βHSD type 5的选择性抑制活性，治疗和/或预防前列腺癌、良性前列腺增生、痤疮、皮脂溢出、多毛症、脱发、早熟、肾上腺增生、多囊卵巢综合症、乳腺癌、肺癌、子宫内膜异位症、平滑肌瘤等疾病。发现一种N-磺酰基吲哚衍生物，其中吲哚环在其碳原子上被羧基、羧基取代的低碳基或羧基取代的低烯基取代，具有强大的选择性抑制17βHSD type 5的活性，可以成为治疗剂和/或预防剂，用于治疗良性前列腺增生、前列腺癌等疾病，不会伴随着由于睾酮减少而引起的不良药物反应，因此本发明已经完成。

表征谱图