3-(2-乙氧基-2-氧代乙基)哌嗪-1-羧酸叔丁酯 | 849547-86-0

• 物质功能分类: 医药中间体 - 杂环化合物 - 哌嗪类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 3-(2-乙氧基-2-氧代乙基)哌嗪-1-羧酸叔丁酯
• 英文名称: tert-Butyl 3-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• CAS: 849547-86-0
• 化学式: C₁₃H₂₄N₂O₄
• 分子量: 272.345
• InChiKey: VWQBZJHXQZMMGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  67.9
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P264,P280,P302+P352,P305+P351+P338,P332+P313,P337+P313,P362
• 危险性描述：
  H315,H319

反应信息

• 作为反应物：
  描述：

  3-(2-乙氧基-2-氧代乙基)哌嗪-1-羧酸叔丁酯 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Identification of MK-5710 ((8aS)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(1-phenyl-1H-pyrazol-5-yl)hexahydroimid azo[1,5-a]pyrazine-7(1H)-carboxamide), a potent smoothened antagonist for use in Hedgehog pathway dependent malignancies, Part 1

  摘要：

  The Hedgehog (Hh-) signaling pathway is a key developmental pathway which controls patterning, growth and cell migration in most tissues, but evidence has accumulated showing that many human tumors aberrantly reactivate this pathway. Smoothened antagonists offer opportunities for the treatment of malignancies dependent on the Hh pathway, and the most advanced clinical candidates are demonstrating encourage initial results. A novel series of [6,5]-bicyclic tetrahydroimidazo[1,5-a]pyrazine-1,3(2H,5H)-dione smoothened antagonists has been identified, and the series has been extensively explored to ascertain the key detriments for activity, demonstrating that the trans-2-phenylcyclopropyl and hydantoin ring systems are critical for potency, while a variety of urea substituents can be tolerated. The combination of these optimal groups gives smoothened antagonists with activity in the low nanomolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.024
• 作为产物：
  描述：

  ethyl 1,4-dibenzylpiperazin-2-ylacetate 在 盐酸 、 palladium on carbon 、 氢气 、 potassium carbonate 作用下， 以 甲醇 为溶剂， 生成 3-(2-乙氧基-2-氧代乙基)哌嗪-1-羧酸叔丁酯
  参考文献：
  名称：

  Identification of MK-5710 ((8aS)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(1-phenyl-1H-pyrazol-5-yl)hexahydroimid azo[1,5-a]pyrazine-7(1H)-carboxamide), a potent smoothened antagonist for use in Hedgehog pathway dependent malignancies, Part 1

  摘要：

  The Hedgehog (Hh-) signaling pathway is a key developmental pathway which controls patterning, growth and cell migration in most tissues, but evidence has accumulated showing that many human tumors aberrantly reactivate this pathway. Smoothened antagonists offer opportunities for the treatment of malignancies dependent on the Hh pathway, and the most advanced clinical candidates are demonstrating encourage initial results. A novel series of [6,5]-bicyclic tetrahydroimidazo[1,5-a]pyrazine-1,3(2H,5H)-dione smoothened antagonists has been identified, and the series has been extensively explored to ascertain the key detriments for activity, demonstrating that the trans-2-phenylcyclopropyl and hydantoin ring systems are critical for potency, while a variety of urea substituents can be tolerated. The combination of these optimal groups gives smoothened antagonists with activity in the low nanomolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.024

文献信息

• Thiazoline derivative and use of the same
  申请人：Kubo Keiji

  公开号：US20070010528A1

  公开（公告）日：2007-01-11

  A thiazoline derivative represented by Formula (I): wherein R is a cyclic hydrocarbon group which may be substituted, or a heterocyclic group which may be substituted; X is a bond or a divalent chain hydrocarbon group which may be substituted; X′ is a bond or —N(R 5 )—; Y is a divalent hydrocarbon group which may be substituted; Y′ is a bond or —C(═O)—; ring A is a nitrogen-containing heterocycle which may be substituted; Z 1 and Z 3 are each independently a bond or a divalent chain hydrocarbon group which may be substituted; Z 2 is a bond or —N(R 6 )—; and B is a group represented by the formula: which is useful as a therapeutic drug for thrombosis, is provided.

  提供一种由式（I）表示的噻唑啉衍生物：其中R是环烃基，可以被取代，或者是可以被取代的杂环基; X是键或二价链烃基，可以被取代; X'是键或-N(R5)-; Y是二价烃基，可以被取代; Y'是键或-C(═O)-; 环A是含氮杂环，可以被取代; Z1和Z3各自独立地是键或二价链烃基，可以被取代; Z2是键或-N(R6)-; B是下式表示的基团：该化合物可用作治疗血栓症的药物。
• Substituted piperazines as ROR-gamma modulators
  申请人：ESCALIER BIOSCIENCES B.V.

  公开号：US10905687B2

  公开（公告）日：2021-02-02

  Described herein are retinoic acid related-related orphan nuclear receptor (ROR) modulators of Formula (I) and pharmaceutical compositions thereof, and methods of utilizing these RORγ modulators in the treatment of dermal diseases, disorders or conditions: Amendment to the abstract of disclosure showing mark-up: Described herein are retinoic acid related-related orphan nuclear receptor (ROR) modulators of Formula (I) and pharmaceutical compositions thereof, and methods of utilizing these RORγ modulators in the treatment of dermal diseases, disorders or conditions:

  本文描述了式 (I) 的视黄酸相关孤儿核受体 (ROR) 调节剂及其药物组合物，以及利用这些 RORγ 调节剂治疗皮肤疾病、失调或病症的方法： 对公开摘要的修正，显示了标记： 本文描述了式(I)的视黄酸相关孤儿核受体(ROR)调节剂及其药物组合物，以及利用这些RORγ调节剂治疗皮肤疾病、失调或病症的方法：
• EP1669352
  申请人：——

  公开号：——

  公开（公告）日：——
• ROR-GAMMA MODULATORS
  申请人：Escalier Biosciences, BV

  公开号：EP3532062B1

  公开（公告）日：2022-07-20
• Identification of MK-5710 ((8aS)-8a-methyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(1-phenyl-1H-pyrazol-5-yl)hexahydroimid azo[1,5-a]pyrazine-7(1H)-carboxamide), a potent smoothened antagonist for use in Hedgehog pathway dependent malignancies, Part 1
  作者：Savina Malancona、Sergio Altamura、Gessica Filocamo、Olaf Kinzel、Jose Ignacio Martin Hernando、Michael Rowley、Rita Scarpelli、Christian Steinkühler、Philip Jones

  DOI：10.1016/j.bmcl.2011.06.024

  日期：2011.8

  The Hedgehog (Hh-) signaling pathway is a key developmental pathway which controls patterning, growth and cell migration in most tissues, but evidence has accumulated showing that many human tumors aberrantly reactivate this pathway. Smoothened antagonists offer opportunities for the treatment of malignancies dependent on the Hh pathway, and the most advanced clinical candidates are demonstrating encourage initial results. A novel series of [6,5]-bicyclic tetrahydroimidazo[1,5-a]pyrazine-1,3(2H,5H)-dione smoothened antagonists has been identified, and the series has been extensively explored to ascertain the key detriments for activity, demonstrating that the trans-2-phenylcyclopropyl and hydantoin ring systems are critical for potency, while a variety of urea substituents can be tolerated. The combination of these optimal groups gives smoothened antagonists with activity in the low nanomolar range. (C) 2011 Elsevier Ltd. All rights reserved.