(S)-4-(3-tert-butoxy-2-(2-(diethylamino)-5-(isopropylamino)pyrimidin-4-ylamino)-3-oxo-propyl)phenyl pyrrolidine-1-carboxylate | 947739-43-7

• 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: (S)-4-(3-tert-butoxy-2-(2-(diethylamino)-5-(isopropylamino)pyrimidin-4-ylamino)-3-oxo-propyl)phenyl pyrrolidine-1-carboxylate
• 英文别名: (S)-4-(3-tert-butoxy-2-(2-(diethylamino)-5-(isopropylamino)pyrimidin-4-ylamino)-3-oxopropyl)phenyl pyrrolidine-1-carboxylate；[4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• CAS: 947739-43-7
• 化学式: C₂₉H₄₄N₆O₄
• 分子量: 540.706
• InChiKey: MMFCRWJFCGYGKT-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  39
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (S)-4-(3-tert-butoxy-2-(2-(diethylamino)-5-(isopropylamino)pyrimidin-4-ylamino)-3-oxo-propyl)phenyl pyrrolidine-1-carboxylate 在 吡啶 、 盐酸 、 甲酸 作用下， 以 水 为溶剂， 反应 7.83h， 生成 (S)-2-(2-(diethylamino)-5-(N-isopropylmethyl-sulfonamido)pyrimidin-4-ylamino)-3-(4-(pyrrolidine-1-carbonyloxy)phenyl)propanoic acid hydrochloride
  参考文献：
  名称：

  WO2007/101165

  摘要：

  公开号：
• 作为产物：
  描述：

  N-(2-[N',N'-diethylamino]-5-nitropyrimidin-4-yl)-4'-(pyrrolidin-1-ylcarbonyloxy)-L-phenylalanine tert-butyl ester 在 氢气 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 生成 (S)-4-(3-tert-butoxy-2-(2-(diethylamino)-5-(isopropylamino)pyrimidin-4-ylamino)-3-oxo-propyl)phenyl pyrrolidine-1-carboxylate
  参考文献：
  名称：

  WO2007/101165

  摘要：

  公开号：

文献信息

• PYRIMIDINYL SULFONAMIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4
  申请人：Smith Jenifer

  公开号：US20080058357A1

  公开（公告）日：2008-03-06

  Disclosed are compounds, which bind VLA-4. Certain of these compounds also inhibit leukocyte adhesion and, in particular, leukocyte adhesion mediated by VLA-4. Such compounds are useful in the treatment of inflammatory diseases in a human or animal subject such as asthma, Alzheimer's disease, atherosclerosis, AIDS dementia, diabetes, inflammatory bowel disease, Crohn's disease, rheumatoid arthritis, tissue transplantation, tumor metastasis and myocardial ischemia. The compounds can also be administered for the treatment of inflammatory brain diseases such as multiple sclerosis.

  本发明涉及能够结合VLA-4的化合物。其中某些化合物还能够抑制白细胞粘附，尤其是VLA-4介导的白细胞粘附。这些化合物在治疗人或动物主体的炎症性疾病方面非常有用，例如哮喘、阿尔茨海默病、动脉硬化、艾滋病痴呆、糖尿病、炎症性肠病、克罗恩病、类风湿性关节炎、组织移植、肿瘤转移和心肌缺血。这些化合物也可以用于治疗多发性硬化等炎症性脑部疾病。
• 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：——
• Orally available and efficacious α4β1/α4β7 integrin inhibitors
  作者：Ying-zi Xu、Jenifer L. Smith、Christopher M. Semko、Kassandra I. Rossiter、Juri Y. Fukuda、Michael S. Dappen、David A. Quincy、Andrei W. Konradi、Wenxian Mao、Brent Welch、Mark L. Dreyer、Bhushan Samant、Hongbin Zhang、Judevin Lugar、Zhenmei Liao、Carrol Henschel、Eric Petersen、Christopher Vandevert、Mark Shoemaker、Nancy Wehner、Linda Mutter、George Shopp、Michael Krimm、Linda Chen、Brian Wipke、Lilibeth Dofiles、Ian Gallager、John-Michael Sauer、Elizabeth K. Messersmith、Michael A. Pleiss、Frederique Bard、Ted A. Yednock

  DOI：10.1016/j.bmcl.2013.05.076

  日期：2013.8

  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.
• 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