diethyl N-[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidine-5-yl)propyl]benzoyl]-L-glutamate | 136347-66-5

• 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: diethyl N-[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidine-5-yl)propyl]benzoyl]-L-glutamate
• 英文别名: diethyl (2S)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
• CAS: 136347-66-5
• 化学式: C₂₅H₃₁ClN₆O₅
• 分子量: 531.011
• InChiKey: CNGVEKMSUQBLAT-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  37
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  175
• 氢给体数：
  4
• 氢受体数：
  9

文献信息

• Pyrrolopyrimidine derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0431953A2

  公开（公告）日：1991-06-12

  Compounds of the formula: wherein the ring Ⓐ is a pyrrole ring which may be hydrogenated; X is an amino, hydroxyl or mercapto group; Y is a hydrogen or hydroxyl group; -COOR¹ and -COOR² independently represents a carboxyl group which may be esterified; - Ⓑ - is a cycloalkylene or cycloalkenylene group which maybe substituted or a phenylene group which is substituted; Z is a divalent C₂₋₄ aliphatic group of straight chain which may be substituted or its salt. Their production is characterized by reacting the compounds of the formula, wherein -COOR³ is a carboxyl group which may be esterified; Ⓐ , X, Y, Z and - Ⓑ - are the same as defined above or their reactive derivatives in the carboxyl group with the compounds of the formula, wherein -COOR¹ and -COOR² are the same as defined above. The product compounds and their salts have inhibitory activity against enzymes which utilize folic acid or its related compound as a substrate, and are employable for treating tumors.

  式的化合物： 其中环 Ⓐ是可被氢化的吡咯环；X 是氨基、羟基或巯基；Y 是氢或羟基；-COOR¹ 和 -COOR² 独立地代表可被酯化的羧基；- 是可能被取代的环亚烷基或环烯基或被取代的亚苯基；Z 是可能被取代的二价直链 C₂₋₄脂族基团或其盐。其生产工艺的特点是将式中的化合物进行反应、 其中 -COOR³ 是可酯化的羧基； Ⓐ、X、Y、Z 和 - Ⓑ-与上式所定义的相同或它们在羧基上的反应衍生物与式化合物反应、 其中 -COOR¹ 和 -COOR² 与上述定义相同。 产品化合物及其盐类对以叶酸或其相关化合物为底物的酶具有抑制活性，可用于治疗肿瘤。