2-(2-diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-hydroxyphenyl)propionic acid t-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: 2-(2-diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-hydroxyphenyl)propionic acid t-butyl ester
• 英文别名: 2-(2-Diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-hydroxy-phenyl)propionic acid t-butyl ester；tert-butyl 2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoate
• 化学式: C₂₁H₂₉N₅O₅
• 分子量: 431.492
• InChiKey: JLWYIODESIHHPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2-(2-diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-hydroxyphenyl)propionic acid t-butyl ester 、 二甲氨基甲酰氯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 1,2-二氯乙烷 为溶剂， 以99%的产率得到2-(2-diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-dimethylcarbamoyloxyphenyl)propionic acid t-butyl ester
  参考文献：
  名称：

  [EN] HETEROARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY ALPHA-4 INTEGRINS
  [FR] COMPOSES HETEROARYLE INHIBANT L'ADHESION LEUCOCYTAIRE INDUITE PAR DES INTEGRINES ALPHA-4

  摘要：

  公开号：

  WO2003099231A3
• 作为产物：
  描述：

  酪氨酸叔丁酯 、 二乙胺 、 2,4-二氯-5 硝基嘧啶 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以67%的产率得到2-(2-diethylamino-5-nitropyrimidin-4-ylamino)-3-(4-hydroxyphenyl)propionic acid t-butyl ester
  参考文献：
  名称：

  [EN] HETEROARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY ALPHA-4 INTEGRINS
  [FR] COMPOSES HETEROARYLE INHIBANT L'ADHESION LEUCOCYTAIRE INDUITE PAR DES INTEGRINES ALPHA-4

  摘要：

  公开号：

  WO2003099231A3

文献信息

• Heteroaryl compounds which inhibit leukocyte adhesion mediated by alpha-4 integrins
  申请人：Konradi W. Andrei

  公开号：US20050130999A1

  公开（公告）日：2005-06-16

  Disclosed are compounds which bind α 4 integrins, where the α 4 integrin is preferably VLA-4. Certain of these compounds also inhibit leukocyte adhesion and, in particular, leukocyte adhesion mediated by α 4 integrins, where the α 4 integrin is preferably VLA-4. Such compounds are useful in the treatment of inflammatory diseases in a mammalian patient, e.g., human, such as asthma, Alzheimer's disease, atherosclerosis, AIDS dementia, diabetes, inflammatory bowel 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α4整合素的化合物，其中α4整合素最好是VLA-4。其中某些化合物还能够抑制白细胞粘附，特别是通过α4整合素介导的白细胞粘附，其中α4整合素最好是VLA-4。这些化合物在哺乳动物患者中，例如人类，用于治疗炎症性疾病，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、类风湿性关节炎、组织移植、肿瘤转移和心肌缺血。这些化合物还可用于治疗多发性硬化等炎症性脑疾病。
• Steroid sparing agents and methods of using same
  申请人：Lieberburg Ivan

  公开号：US20060004019A1

  公开（公告）日：2006-01-05

  This invention relates generally to methods of treatment of inflammatory bowel diseases (IBD), asthma, multiple schlerosis (MS), rheumatoid arthritis (RA), graft vs. host disease (GVHD), host vs. graft disease, and various spondyloarthropathies, comprising administering a steroid sparing immunoglobulin or small molecule composition to a patient in need thereof. The invention also relates generally to combination therapies for the treatment of these conditions.

  本发明涉及治疗炎症性肠病(IBD)、哮喘、多发性硬化症(MS)、类风湿性关节炎(RA)、移植物抗宿主病(GVHD)、宿主抗移植物病以及各种脊柱关节病的方法，包括向需要治疗的患者投予一种节省类固醇的免疫球蛋白或小分子组合物。本发明还涉及治疗这些疾病的联合疗法。
• Heteroaryl compounds which inhibit leukocyte adhesion mediated by alpha4 integrins
  申请人：——

  公开号：US20040142954A1

  公开（公告）日：2004-07-22

  Disclosed are compounds which bind &agr; 4 integrins, where the &agr; 4 integrin is preferably VLA-4. Certain of these compounds also inhibit leukocyte adhesion and, in particular, leukocyte adhesion mediated by &agr; 4 integrins, where the &agr; 4 integrin is preferably VLA-4. Such compounds are useful in the treatment of inflammatory diseases in a mammalian patient, e.g., human, such as asthma, Alzheimer's disease, atherosclerosis, AIDS dementia, diabetes, inflammatory bowel 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.

  本发明涉及一种能够结合α4整合素的化合物，其中α4整合素优选为VLA-4。其中某些化合物还能够抑制白细胞粘附，特别是由α4整合素介导的白细胞粘附，其中α4整合素优选为VLA-4。这种化合物在哺乳动物患者（例如人类）的炎症性疾病治疗中很有用，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、类风湿性关节炎、组织移植、肿瘤转移和心肌缺血等。这些化合物也可用于治疗炎症性脑疾病，如多发性硬化症。
• Methods and compositions for treating rheumatoid arthritis
  申请人：Yednock A. Theodore

  公开号：US20050065192A1

  公开（公告）日：2005-03-24

  This application relates to methods and compositions for treating rheumatoid arthritis by administering a combination therapy comprising methotrexate and an antibody to alpha-4 integrin or an immunologically active antigen binding fragment in therapeutically effective amounts. The application also relates generally to methods and compositions for treating rheumatoid arthritis by administering a combination therapy comprising methotrexate and small molecule alpha-4 integrin antagonist that inhibits the alpha-4 integrin (α4 integrin) interaction with VCAM-1. The invention further relates to methods of preparing the compounds and methods of using the compounds and compositions.

  本申请涉及通过以治疗有效剂量给予甲氨蝶呤和α-4整合素抗体或免疫活性抗原结合片段的联合治疗方法和组合物，治疗类风湿性关节炎。该申请还涉及通过以治疗有效剂量给予甲氨蝶呤和小分子α-4整合素拮抗剂的联合治疗方法和组合物，该拮抗剂抑制α-4整合素（α4整合素）与VCAM-1的相互作用，通常涉及制备化合物的方法和使用化合物和组合物的方法。
• Heteroaryl compounds which inhibit leukocyte adhesion mediated by α4 integrins
  申请人：Elan Pharmaceuticals, Inc.

  公开号：US07335663B2

  公开（公告）日：2008-02-26

  Disclosed are compounds which bind α4 integrins, where the α4 integrin is preferably VLA-4. Certain of these compounds also inhibit leukocyte adhesion and, in particular, leukocyte adhesion mediated by α4 integrins, where the α4 integrin is preferably VLA-4. Such compounds are useful in the treatment of inflammatory diseases in a mammalian patient, e.g., human, such as asthma, Alzheimer's disease, atherosclerosis, AIDS dementia, diabetes, inflammatory bowel 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.

  本发明涉及一种能够结合α4整合素的化合物，其中α4整合素最好是VLA-4。其中某些化合物也能够抑制白细胞粘附，特别是α4整合素介导的白细胞粘附，其中α4整合素最好是VLA-4。这些化合物在哺乳动物患者（例如人类）中治疗炎症性疾病非常有用，如哮喘、阿尔茨海默病、动脉粥样硬化、艾滋病痴呆、糖尿病、炎症性肠病、类风湿性关节炎、组织移植、肿瘤转移和心肌缺血等。这些化合物也可用于治疗炎症性脑部疾病，如多发性硬化症。