3-环己烯-1-酮,6-甲基-3-(1-甲基乙基)-(9CI) | 171504-96-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-环己烯-1-酮,6-甲基-3-(1-甲基乙基)-(9CI)
• 中文别名: 甲基1-乙酰基-2-哌嗪羧酸酯
• 英文名称: Methyl 1-acetylpiperazine-2-carboxylate
• CAS: 171504-96-4
• 化学式: C₈H₁₄N₂O₃
• 分子量: 186.211
• InChiKey: QSVNWNACIFWWIP-UHFFFAOYSA-N

物化性质

• 沸点：
  320.1±42.0 °C(Predicted)
• 密度：
  1.146±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-[(2-methyl-4-quinolyl)methoxy]benzenesulfonyl chloride 、 3-环己烯-1-酮,6-甲基-3-(1-甲基乙基)-(9CI) 在 三乙胺 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 、 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Identification of novel TACE inhibitors compatible with topical application

  摘要：

  Targeting the Tumor Necrosis Factor cc signalling with antibodies has led to a revolution in the treatment of psoriasis. Locally inhibiting Tumor Necrosis Factor alpha. Converting Enzyme (TACE or ADAM17) could potentially mimic those effects and help treat mild to moderate psoriasis, without the reported side effect of systemic TACE inhibitors. Efforts to identify new TACE inhibitors are presented here. Enzymatic SAR as well as ADME and physico-chemistry data are presented. This study culminated in the identification of potent enzymatic inhibitors. Suboptimal cellular activity of this series is discussed in the context of previously published results. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.02.035

文献信息

• [EN] ARYL SULTAM DERIVATIVES AS RORc MODULATORS<br/>[FR] DÉRIVÉS ARYL SULTAMES EN TANT QUE MODULATEURS DE RORC
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014009447A1

  公开（公告）日：2014-01-16

  Compounds of the formula (I), or pharmaceutically acceptable salts thereof, wherein m, n, p, q, r, A, W, X1, X2, X3, X4, Y, Z, R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11 and R12 are as defined herein. Also disclosed are methods of making the compounds and using the compounds for treatment of inflammatory diseases such as arthritis.

  化合物的公式（I），或其药用盐，其中m、n、p、q、r、A、W、X1、X2、X3、X4、Y、Z、R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R11和R12如本文所定义。还披露了制备这些化合物的方法以及将这些化合物用于治疗炎症性疾病如关节炎的方法。
• ARYL SULTAM DERIVATIVES AS RORc MODULATORS
  申请人：F.Hoffmann-La Roche AG

  公开号：EP2872504B1

  公开（公告）日：2016-11-16
• Identification of novel TACE inhibitors compatible with topical application
  作者：Gilles Ouvry、Yaël Berton、Yushma Bhurruth-Alcor、Laetitia Bonnary、Claire Bouix-Peter、Karine Bouquet、Marilyne Bourotte、Sandrine Chambon、Catherine Comino、Benoît Deprez、Denis Duvert、Gwenaëlle Duvert、Feriel Hacini-Rachinel、Craig S. Harris、Anne-Pascale Luzy、Arnaud Mathieu、Corinne Millois、Jonathan Pascau、Artur Pinto、Gaëlle Polge、Arnaud Reitz、Kevin Reversé、Carine Rosignoli、Nathalie Taquet、Laurent F. Hennequin

  DOI：10.1016/j.bmcl.2017.02.035

  日期：2017.4

  Targeting the Tumor Necrosis Factor cc signalling with antibodies has led to a revolution in the treatment of psoriasis. Locally inhibiting Tumor Necrosis Factor alpha. Converting Enzyme (TACE or ADAM17) could potentially mimic those effects and help treat mild to moderate psoriasis, without the reported side effect of systemic TACE inhibitors. Efforts to identify new TACE inhibitors are presented here. Enzymatic SAR as well as ADME and physico-chemistry data are presented. This study culminated in the identification of potent enzymatic inhibitors. Suboptimal cellular activity of this series is discussed in the context of previously published results. (C) 2017 Elsevier Ltd. All rights reserved.