4-[(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)磺酰基]苯甲酸 | 138385-00-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-[(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)磺酰基]苯甲酸
• 中文别名: 4-((4-(叔-丁氧基羰基)哌嗪基)磺酰)苯甲酸
• 英文名称: 4-<<4-(tert-butoxycarbonyl)piperazinyl>sulfonyl>benzoic acid
• 英文别名: 4-(4-carboxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester；t-butyl 4-(4-carboxybenzenesulfonyl)piperazine-1-carboxylate；4-(4-(tert-butoxycarbonyl)piperazin-1-ylsulfonyl)benzoic acid；4-((4-(tert-Butoxycarbonyl)piperazinyl)sulfonyl)benzoic acid；4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
• CAS: 138385-00-9
• 化学式: C₁₆H₂₂N₂O₆S
• mdl: MFCD07774152
• 分子量: 370.426
• InChiKey: BXAHCUDDQZXTCY-UHFFFAOYSA-N

物化性质

• 沸点：
  537.3±60.0 °C(Predicted)
• 密度：
  1.344±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 海关编码：
  2935009090

反应信息

• 作为反应物：
  描述：

  4-[(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)磺酰基]苯甲酸 在 二异丁基氢化铝 、 potassium carbonate 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.83h， 生成 1-(hydroxymethyl)-4-<<4-(tert-butoxycarbonyl)piperazinyl>sulfonyl>benzene
  参考文献：
  名称：

  Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase

  摘要：

  The X-ray crystal-structure-based design, synthesis, and biological activity of a novel family of benz[cd]indole-containing inhibitors of thymidylate synthase (TS) are described. The structure-activity of the lead compound was studied by conceptually dividing the molecule into four regions and independently optimizing the substituents for each region. Combination of favored substituents for each region led to inhibitors with K(i)'s against the human enyzme in the range of 10-20 nM. Thymidine shift experiments suggested that the cytotoxic properties of the best enzyme inhibitors were due to TS targeting in cells. The inhibitors were synthesized from substitued 6-aminobenz[cd]indol-2(1H)-ones by alkylation with both a simple alkyl group and a substituted benzylic portion. The 2,6-diaminobenz[cd]indoles were prepared from the corresponding lactams by conversion to the thiolactam, alkylation to the methylated thiolactam, and then displacement with a substituted or unsubstituted amine.

  DOI：

  10.1021/jm00082a006
• 作为产物：
  描述：

  4-(氯磺酰基)苯甲酸甲酯 在 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 4.5h， 生成 4-[(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)磺酰基]苯甲酸
  参考文献：
  名称：

  Structure-activity relationship studies in substituted sulfamoyl benzamidothiazoles that prolong NF-κB activation

  摘要：

  DOI：

  10.1016/j.bmc.2021.116242

文献信息

• Pyridyl inhibitors of hedgehog signalling
  申请人：Gunzner L. Janet

  公开号：US20060063779A1

  公开（公告）日：2006-03-23

  The invention provides novel inhibitors of hedgehog signaling that are useful as a therapeutic agents for treating malignancies where the compounds have the general formula I: wherein A, X, Y R 1 , R 2 , R 3 , R 4 , m and n are as described herein.

  这项发明提供了一种新型的刺刺信号抑制剂，可用作治疗恶性肿瘤的治疗剂，其中化合物具有一般式I： 其中A、X、Y、R1、R2、R3、R4、m和n如本文所述。
• [EN] VACCINE ADJUVANT<br/>[FR] ADJUVANT DE VACCIN
  申请人：UNIV CALIFORNIA

  公开号：WO2020086625A1

  公开（公告）日：2020-04-30

  Compounds useful as an adjuvant, e.g., formulas (I)-(VI) and uses thereof, for example, with immunogenic moieties or other adjuvants, are provided.

  提供了作为辅助剂有用的化合物，例如，公式（I）-（VI）及其用途，例如与免疫原性部分或其他辅助剂一起使用。
• Compounds useful in treating cytokine mediated diseases
  申请人：Boehringer Ingelheim Pharmaceuticals, Inc.

  公开号：US20030225053A1

  公开（公告）日：2003-12-04

  Disclosed are amide compounds of formula(I): 1 wherein Ar 1 , Q, Y and R 3 -R 6 of formula(I) are defined herein. The compounds inhibit production of cytokines involved in inflammatory processes and are thus useful for treating diseases and pathological conditions involving inflammation such as chronic inflammatory disease. Also disclosed are processes for preparing these compounds and pharmaceutical compositions comprising these compounds.

  揭示了式(I)的酰胺化合物：其中式(I)中的Ar1、Q、Y和R3-R6在此处定义。这些化合物抑制涉及炎症过程的细胞因子的产生，因此对于治疗涉及炎症的疾病和病理情况，如慢性炎症性疾病，是有用的。还揭示了制备这些化合物的方法和包含这些化合物的药物组合物。
• PYRIDYL INHIBITORS OF HEDGEHOG SIGNALLING
  申请人：GUNZNER Janet L.

  公开号：US20110092461A1

  公开（公告）日：2011-04-21

  The invention provides novel inhibitors of hedgehog signaling that are useful as a therapeutic agents for treating malignancies where the compounds have the general formula I: wherein A, X, Y R 1 , R 2 , R 3 , R 4 , m and n are as described herein.

  本发明提供了新型的刺猬信号抑制剂，可用作治疗恶性肿瘤的治疗剂，其中化合物具有一般式I：其中A、X、Y、R1、R2、R3、R4、m和n如本文所述。
• [EN] PYRIDYL INHIBITORS OF HEDGEHOG SIGNALLING<br/>[FR] INHIBITEURS PYRIDILES DE SIGNALISATION HEDGEHOG
  申请人：GENENTECH INC

  公开号：WO2009126863A2

  公开（公告）日：2009-10-15

  The invention provides novel inhibitors of hedgehog signaling that are useful as s therapeutic agent for treating malignancies where the compounds have the general formula (I): where A, X, Y R1, R2, R3, R4, m and n are as described herein.

  本发明提供了新型的刺猬信号抑制剂，可用作治疗恶性肿瘤的治疗剂，其中化合物具有一般式(I)：其中A、X、Y、R1、R2、R3、R4、m和n如本文所述。