4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

• 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-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
• 化学式: C₃₂H₃₂N₂O₂S
• 分子量: 508.684
• InChiKey: WRPLKEXVNOBMIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  80.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  Methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate 在 sodium hydroxide 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 生成 4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
  参考文献：
  名称：

  新型视黄酸受体拮抗剂：含杂环的苯甲酸衍生物的合成与构效关系。

  摘要：

  制备了一系列新的含杂环苯甲酸，并通过体外检测系统使用人类早幼粒细胞白血病（HL-60）细胞评估了其成员对全反式维甲酸的结合亲和力和拮抗作用。结构活性关系表明，N-取代的吡咯或吡唑（1-位）和疏水区（通过环系统连接）对于有效拮抗都是必不可少的。在所评估的化合物中，最佳拮抗作用是通过4- [4,5,7,8,9,10-六氢-7,7,10，-10-四甲基-1-（3-吡啶基甲基）蒽[1,2 -b]吡咯-3-基]苯甲酸（31），4- [4,5,7,8,9,10-六氢-7,7,10,10-四甲基-1-（3-吡啶基甲基）- 5-硫杂蒽[1,2-b]吡咯-3-基]苯甲酸（40）和4- [4,5,7,8,9,10-六氢-7,7,10,10-四甲基- 1-（3-吡啶基甲基）蒽[2，

  DOI：

  10.1021/jm00016a020

文献信息

• EP1385546A1
  申请人：——

  公开号：EP1385546A1

  公开（公告）日：2004-02-04
• Combination therapy using anti-egfr antibodies and anti-hormonal agents
  申请人：——

  公开号：US20040131611A1

  公开（公告）日：2004-07-08

  The invention relates to a combination therapy for the treatment of tumors and tumor metastases, preferably breast and prostate tumors, comprising administration of anti-EGFR (Her1) antibodies and anti-hormonal agents, optionally together with cytotoxic/chemotherapeutic agent. The method and the pharmaceutical compositions comprising said agents can result in a synergistic potentiation of the tumor cell proliferation inhibition effect of each individual therapeutic agent, yielding more effective treatment than found by administering an individual component alone.
• Combination therapy using anti-EGFR antibodies and anti-hormonal agents
  申请人：Rosen Oliver

  公开号：US20070202101A1

  公开（公告）日：2007-08-30

  The invention relates to a combination therapy for the treatment of tumors and tumor metastases, preferably breast and prostate tumors, comprising administration of anti-EGFR (Her1) antibodies and anti-hormonal agents, optionally together with cytotoxic/chemotherapeutic agent. The method and the pharmaceutical compositions comprising said agents can result in a synergistic potentiation of the tumor cell proliferation inhibition effect of each individual therapeutic agent, yielding more effective treatment than found by administering an individual component alone.
• [EN] COMBINATION THERAPY USING ANTI-EGFR ANTIBODIES AND ANTI-HORMONAL AGENTS<br/>[FR] THERAPIE COMBINEE UTILISANT DES ANTICORPS ANTI-EGFR ET DES AGENTS ANTI-HORMONAUX
  申请人：MERCK PATENT GMBH

  公开号：WO2002089842A1

  公开（公告）日：2002-11-14

  The invention relates to a combination therapy for the treatment of tumors and tumor metastases, preferably breast and prostate tumors, comprising administration of anti-EGFR (Her1) antibodies and anti-hormonal agents, optionally together with cytotoxic / chemotherapeutic agent. The method and the pharmaceutical compositions comprising said agents can result in a synergistic potentiation of the tumor cell proliferation inhibition effect of each individual therapeutic agent, yielding more effective treatment than found by administering an individual component alone.
• A Novel Type of Retinoic Acid Receptor Antagonist: Synthesis and Structure-Activity Relationships of Heterocyclic Ring-Containing Benzoic Acid Derivatives
  作者：Hiroyuki Yoshimura、Mitsuo Nagai、Shigeki Hibi、Kouichi Kikuchi、Shinya Abe、Takayuki Hida、Seiko Higashi、Ieharu Hishinuma、Takashi Yamanaka

  DOI：10.1021/jm00016a020

  日期：1995.8

  A new series of heterocyclic ring-containing benzoic acids was prepared, and the binding affinity and antagonism of its members against all-trans-retinoic acid were evaluated by in vitro assay systems using human promyelocytic leukemia (HL-60) cells. Structure-activity relationships indicated that both an N-substituted pyrrole or pyrazole (1-position) and a hydrophobic region, with these linked by

  制备了一系列新的含杂环苯甲酸，并通过体外检测系统使用人类早幼粒细胞白血病（HL-60）细胞评估了其成员对全反式维甲酸的结合亲和力和拮抗作用。结构活性关系表明，N-取代的吡咯或吡唑（1-位）和疏水区（通过环系统连接）对于有效拮抗都是必不可少的。在所评估的化合物中，最佳拮抗作用是通过4- [4,5,7,8,9,10-六氢-7,7,10，-10-四甲基-1-（3-吡啶基甲基）蒽[1,2 -b]吡咯-3-基]苯甲酸（31），4- [4,5,7,8,9,10-六氢-7,7,10,10-四甲基-1-（3-吡啶基甲基）- 5-硫杂蒽[1,2-b]吡咯-3-基]苯甲酸（40）和4- [4,5,7,8,9,10-六氢-7,7,10,10-四甲基- 1-（3-吡啶基甲基）蒽[2，