[3-(1,1-dioxo-2,3-dihydro-1H-λ6-isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid tert-butyl ester | 881171-12-6

• 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
• 英文名称: [3-(1,1-dioxo-2,3-dihydro-1H-λ6-isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid tert-butyl ester
• 英文别名: Tert-butyl 2-[3-(1,1-dioxo-2,3-dihydro-1,2-thiazol-3-yl)-2-methylindol-1-yl]acetate
• CAS: 881171-12-6
• 化学式: C₁₈H₂₂N₂O₄S
• 分子量: 362.45
• InChiKey: ACRCKAQZDDDNTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  541.8±60.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  85.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [3-(1,1-dioxo-2,3-dihydro-1H-λ6-isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid tert-butyl ester 在 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 生成
  参考文献：
  名称：

  3-Indolyl sultams as selective CRTh2 antagonists

  摘要：

  CRTh2 (DP(2)) is a prostaglandin D(2) receptor implicated in the recruitment of eosinophils and basophils within the asthmatic lung. Here we report the discovery of a novel series of 3-indolyl sultam antagonists with low nM affinity for CRTh2. These compounds proved to be selective over the other primary prostaglandin D(2) receptor (DP1) as well as the thromboxane A(2) receptor (TP). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.046
• 作为产物：
  描述：

  2-甲基吲哚-3-甲醛 在 Grubbs catalyst first generation 三甲基铝 、 4-甲基苯磺酸吡啶 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 0.17h， 生成 [3-(1,1-dioxo-2,3-dihydro-1H-λ6-isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid tert-butyl ester
  参考文献：
  名称：

  3-Indolyl sultams as selective CRTh2 antagonists

  摘要：

  CRTh2 (DP(2)) is a prostaglandin D(2) receptor implicated in the recruitment of eosinophils and basophils within the asthmatic lung. Here we report the discovery of a novel series of 3-indolyl sultam antagonists with low nM affinity for CRTh2. These compounds proved to be selective over the other primary prostaglandin D(2) receptor (DP1) as well as the thromboxane A(2) receptor (TP). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.046

文献信息

• Indole acetic acids exhibiting CRTH2 receptor antagonism and uses thereof
  申请人：Bennani L. Youssef

  公开号：US20060100425A1

  公开（公告）日：2006-05-11

  The invention relates to indole acetic acid compounds which function as antagonists of the CRTH2 receptor. The invention also relates to the use of these compounds to inhibit the binding of prostaglandin D 2 and its metabolites or certain thromboxane metabolites to the CRTH2 receptor and to treat disorders responsive to such inhibition.

  本发明涉及吲哚乙酸化合物，其作为CRTH2受体的拮抗剂。本发明还涉及使用这些化合物来抑制前列腺素D2及其代谢物或某些血栓素代谢物与CRTH2受体的结合，并治疗对此类抑制有响应的疾病。
• INDOLE ACETIC ACIDS EXHIBITING CRTH2 RECEPTOR ANTAGONISM AND USES THEREOF
  申请人：Bennani Youssef L.

  公开号：US20100016389A1

  公开（公告）日：2010-01-21

  The invention relates to indole acetic acid compounds which function as antagonists of the CRTH2 receptor. The invention also relates to the use of these compounds to inhibit the binding of prostaglandin D 2 and its metabolites or certain thromboxane metabolites to the CRTH2 receptor and to treat disorders responsive to such inhibition.

  本发明涉及吲哚乙酸类化合物，其作为CRTH2受体的拮抗剂。本发明还涉及使用这些化合物来抑制前列腺素D2及其代谢物或某些血栓素代谢物与CRTH2受体的结合，并治疗对此类抑制有反应的疾病。
• [EN] INDOLE ACETIC ACIDS EXHIBITING CRTH2 RECEPTOR ANTAGONISM AND USES THEREOF<br/>[FR] ACIDES INDOLE ACETIQUES ANTAGONISTES DU RECEPTEUR CRTH2 ET SES UTILISATIONS
  申请人：ATHERSYS INC

  公开号：WO2006034419A3

  公开（公告）日：2007-06-14
• US7405215B2
  申请人：——

  公开号：US7405215B2

  公开（公告）日：2008-07-29
• US7476667B2
  申请人：——

  公开号：US7476667B2

  公开（公告）日：2009-01-13