N-[2-diethylamino-5-{N-ethyl-N-trifluoroacetyl-amino}pyrimidin-4-yl]-L-4-[(pyrrolidin-1-yl)carbonyloxy]-phenylalanine tert-butyl ester

• 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: N-[2-diethylamino-5-{N-ethyl-N-trifluoroacetyl-amino}pyrimidin-4-yl]-L-4-[(pyrrolidin-1-yl)carbonyloxy]-phenylalanine tert-butyl ester
• 英文别名: [4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• 化学式: C₃₀H₄₁F₃N₆O₅
• 分子量: 622.688
• InChiKey: RKHLFGPRZKJUNF-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  44
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  117
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  N-[2-diethylamino-5-{N-ethyl-N-trifluoroacetyl-amino}pyrimidin-4-yl]-L-4-[(pyrrolidin-1-yl)carbonyloxy]-phenylalanine tert-butyl ester 在 水 、 potassium carbonate 作用下， 以 甲醇 为溶剂， 生成 N-[2-diethylamino-5-{N-ethylamino}pyrimidin-4-yl]-L-4'-{(pyrrolidin-1-yl)carbonyloxy}phenylalanine tert-butyl ester
  参考文献：
  名称：

  Orally available and efficacious α4β1/α4β7 integrin inhibitors

  摘要：

  A series of potent alpha 4 beta 1/alpha 4 beta 7 integrin inhibitors is reported, including an inhibitor 12d with remarkable oral exposure and efficacy in rat models of rheumatoid arthritis and Crohn's disease. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.076
• 作为产物：
  描述：

  N-[2-diethylamino-5-{N-amino}pyrimidin-4-yl]-L-4'-{(pyrrolidin-1-yl)carbonyloxy}phenylalanine tert-butyl ester 在 potassium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 N-[2-diethylamino-5-{N-ethyl-N-trifluoroacetyl-amino}pyrimidin-4-yl]-L-4-[(pyrrolidin-1-yl)carbonyloxy]-phenylalanine tert-butyl ester
  参考文献：
  名称：

  Orally available and efficacious α4β1/α4β7 integrin inhibitors

  摘要：

  A series of potent alpha 4 beta 1/alpha 4 beta 7 integrin inhibitors is reported, including an inhibitor 12d with remarkable oral exposure and efficacy in rat models of rheumatoid arthritis and Crohn's disease. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.076

文献信息

• Methods and compositions for treating liquid tumors
  申请人：Messersmith Elizabeth

  公开号：US20090312353A1

  公开（公告）日：2009-12-17

  The application relates to a method of using compositions having anti-alpha-4 integrin and/or anti-alpha-9 integrin activity to inhibit liquid tumor growth, malignancies thereof and/or development of metastases thereof that involve expression of an alpha-4 integrin and/or alpha-9 integrin. Pharmaceutical compositions and combination therapies (for example, with chemotherapies) for the inhibition of liquid tumor growth, malignancies thereof and/or development of metastases thereof are also provided.

  本申请涉及使用具有抗α-4整合素和/或抗α-9整合素活性的组合物的方法，以抑制液体肿瘤的生长、其恶性肿瘤以及涉及表达α-4整合素和/或α-9整合素的转移的发展。还提供了用于抑制液体肿瘤的生长、其恶性肿瘤以及涉及表达α-4整合素和/或α-9整合素的转移的发展的药物组合物和联合治疗（例如，与化疗联合治疗）。
• WO2007/41324
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2007/41270
  申请人：——

  公开号：——

  公开（公告）日：——
• CARBAMATE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4
  申请人：Elan Pharmaceuticals Inc.

  公开号：EP1940827A1

  公开（公告）日：2008-07-09
• PYRIMIDINYL AMIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4
  申请人：Elan Pharmaceuticals Inc.

  公开号：EP1940826A1

  公开（公告）日：2008-07-09