(S)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid | 862854-58-8

• 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)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid
• 英文别名: (2S)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid；(S)-2-Amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-di hydro-pyridazin-4-yl)-phenyl]-propionic acid；(2S)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
• CAS: 862854-58-8
• 化学式: C₁₅H₁₇N₃O₄
• 分子量: 303.318
• InChiKey: BHAXSXZMQOTXKW-NSHDSACASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (S)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid 、 2,6-二氯苯甲酰氯 在 sodium carbonate 作用下， 以 水 、 乙腈 为溶剂， 生成 (S)-2-(2,6-Dichloro-benzoylamino)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid
  参考文献：
  名称：

  Synthesis and SAR of pyridazinone-substituted phenylalanine amide α4 integrin antagonists

  摘要：

  Structural modi. cation and cellular adhesion inhibition activities of pyridazinone-substituted phenylalanine amide alpha(4) integrin antagonists are described. Functionality requirements for the arylamide moiety and the carboxylic acid group were demonstrated. The study also revealed novel structure - activity relationships (SAR) for arylated pyridazinones. A correlation between bioavailability and permeability was also explored. A selected compound showed effectiveness in a mouse leukocytosis study. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.022
• 作为产物：
  描述：

  4-硼-L-苯丙氨酸 、 4-bromo-5-methoxy-2-methylpyridazin-3(2H)-one 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 水 、 乙腈 为溶剂， 反应 96.0h， 生成 (S)-2-amino-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-pyridazin-4-yl)-phenyl]-propionic acid
  参考文献：
  名称：

  WO2006/52962

  摘要：

  公开号：

文献信息

• Pyridazinones as antagonists of alpha4 integrins
  申请人：Barbay Kent

  公开号：US20050192279A1

  公开（公告）日：2005-09-01

  The present invention relates to certain novel compounds of Formula (I): methods for preparing these compounds, compositions, intermediates and derivatives thereof and for the treatment of integrin mediated disorders.

  本发明涉及某些化合物的新颖结构，其化学式为（I）：制备这些化合物的方法，组合物，中间体及其衍生物以及用于治疗整合素介导的疾病。
• [EN] PYRIDAZINONE UREAS AS ANTAGONISTS OF alpha4 INTEGRINS<br/>[FR] UREES DE PYRIDAZINONE UTILISEES EN TANT QU'ANTAGONISTES DES INTEGRINES DOLLAR G(A)4
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2005077914A1

  公开（公告）日：2005-08-25

  The present invention relates to compounds of Formula (I), methods for preparing these compounds, compositions, intermediates and derivatives thereof and for treating α4 integrin mediated disorders. More particularly, the pyridazinone urea compounds of the present invention are α4β7 integrin inhibitors useful for treating integrin mediated disorders.

  本发明涉及化合物的公式（I），制备这些化合物的方法，组合物，中间体和衍生物，以及用于治疗α4整合素介导的疾病。更具体地说，本发明的吡啶啉酮脲化合物是α4β7整合素抑制剂，可用于治疗整合素介导的疾病。
• [EN] PYRIDAZINONES AS ANTAGONISTS OF A4 INTEGRINS<br/>[FR] PYRIDAZINONES EN TANT QU'ANTAGONISTES D'INTÉGRINES DOLLAR G(A)4
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2005077915A1

  公开（公告）日：2005-08-25

  The present invention relates to certain novel compounds of Formula (I): Formula (I) methods for preparing these compounds, compositions, intermediates and derivatives thereof and for the treatment of integrin mediated disorders.

  本发明涉及某些新型化合物的公式（I）：公式（I）制备这些化合物的方法、组成物、中间体和衍生物以及治疗整合素介导的疾病的方法。
• Bicyclic triazole alpha4 integrin inhibitors
  申请人：Lawson Edward

  公开号：US20060128748A1

  公开（公告）日：2006-06-15

  The compounds of the present invention are novel bicyclic triazole amino acid-derivatives useful as α4 integrin receptor antagonists. The invention is further directed to methods for treating integrin mediated disorders including, but not limited to, inflammatory, autoimmune and cell-proliferative disorders, methods for preparing the compounds and methods for preparing the intermediates, derivatives and pharmaceutical compositions thereof.

  本发明的化合物是一种新型的双环三唑氨基酸衍生物，可用作α4整合素受体拮抗剂。本发明还涉及治疗整合素介导的疾病的方法，包括但不限于炎症、自身免疫和细胞增殖性疾病的方法，制备该化合物的方法以及制备其中间体、衍生物和制药组合物的方法。
• Bicyclic triazole α4 integrin inhibitors
  申请人：Janssen Pharmaceutica, N.V.

  公开号：US07618983B2

  公开（公告）日：2009-11-17

  The compounds of the present invention are novel bicyclic triazole amino acid-derivatives useful as α4 integrin receptor antagonists. The invention is further directed to methods for treating integrin mediated disorders including, but not limited to, inflammatory, autoimmune and cell-proliferative disorders, methods for preparing the compounds and methods for preparing the intermediates, derivatives and pharmaceutical compositions thereof.

  本发明的化合物是新型的双环三唑氨基酸衍生物，可用作α4整合素受体拮抗剂。本发明还涉及用于治疗整合素介导的疾病的方法，包括但不限于炎症、自身免疫和细胞增殖性疾病的方法，制备该化合物的方法以及制备其中间体、衍生物和制药组合物的方法。