(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid | 1040392-48-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid
• CAS: 1040392-48-0
• 化学式: C₂₁H₂₂N₆O₅
• 分子量: 438.443
• InChiKey: AQFDGDPEWCHVDU-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  197
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 以97%的产率得到(S)-N-{4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-4-methylene-L-glutamic acid disodium salt
  参考文献：
  名称：

  WO2008/89390

  摘要：

  公开号：
• 作为产物：
  描述：

  对乙氧基甲酰苯丙醛 在 三乙胺 、 3-ethylbenzothiazolium bromide sodium hydroxide 、 4 A molecular sieve 、 水 、 sodium ethanolate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 116.17h， 生成 (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid
  参考文献：
  名称：

  WO2008/89390

  摘要：

  公开号：

文献信息

• NEW CLASSICAL ANTIFOLATES
  申请人：Roberts Michael J.

  公开号：US20080214585A1

  公开（公告）日：2008-09-04

  The present invention is directed to antifolate compounds having the structure wherein: X is CHR 9 or NR 9 ; Y 1 , Y 2 , and Y 3 independently are O or S; V 1 and V 2 independently are O, S, or NZ; Z is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 1 and R 2 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 3 is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, optionally substituted alkoxy, hydroxyl, or halo; and R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, acyl, —C(O)-alkyl, —C(O)-alkenyl, or —C(O)—alkynyl; as well as pharmaceutically acceptable esters, amides, salts, solvates, and prodrugs thereof. The compounds are useful in pharmaceutical compositions and in methods of treating multiple conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis.
• SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES AS ANTIFOLATES
  申请人：Roberts Michael J.

  公开号：US20110152276A1

  公开（公告）日：2011-06-23

  The present invention is directed to antifolate compounds having the structure wherein: X is CHR 9 or NR 9 ; Y 1 , Y 2 , and Y 3 independently are O or S; V 1 and V 2 independently are O, S, or NZ; Z is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 1 and R 2 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 3 is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, optionally substituted alkoxy, hydroxyl, or halo; and R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, acyl, —C(O)-alkyl, —C(O)-alkenyl, or —C(O)-alkynyl; as well as pharmaceutically acceptable esters, amides, salts, solvates, and prodrugs thereof. The compounds are useful in pharmaceutical compositions and in methods of treating multiple conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis.
• US7951812B2
  申请人：——

  公开号：US7951812B2

  公开（公告）日：2011-05-31
• WO2008/89390
  申请人：——

  公开号：——

  公开（公告）日：——