methyl 2-{4-[(N-(tert-butoxycarbonyl)-4-[{2-(ethoxycarbonyl)butyl][ethoxy(oxo)acetyl]amino}-L-phenylalanyl)amino]butoxy}-6-hydroxybenzoate | 474917-84-5

• 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: methyl 2-{4-[(N-(tert-butoxycarbonyl)-4-[{2-(ethoxycarbonyl)butyl][ethoxy(oxo)acetyl]amino}-L-phenylalanyl)amino]butoxy}-6-hydroxybenzoate
• 英文别名: methyl 2-{4-[(N-(tert-butoxycarbonyl)-4-{[2-(ethoxycarbonyl)butyl][ethoxy(oxo)acetyl]amino}-L-phenylalanyl)amino]butoxy}-6-hydroxybenzoate；methyl 2-[4-[[(2S)-3-[4-[2-ethoxycarbonylbutyl-(2-ethoxy-2-oxoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butoxy]-6-hydroxybenzoate
• CAS: 474917-84-5
• 化学式: C₃₇H₅₁N₃O₁₂
• 分子量: 729.825
• InChiKey: FPSMNIZGTDKMKJ-GPNIZQGCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  52
• 可旋转键数：
  24
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  196
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  methyl 2-{4-[(N-(tert-butoxycarbonyl)-4-[{2-(ethoxycarbonyl)butyl][ethoxy(oxo)acetyl]amino}-L-phenylalanyl)amino]butoxy}-6-hydroxybenzoate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 Methyl 2-(4-{[N-(tert-butoxycarbonyl)-4-[(2-carboxybutyl)(carboxycarbonyl)amino]phenylalanyl]amino}butoxy)-6-hydroxybenzoate
  参考文献：
  名称：

  Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors

  摘要：

  A salicylate second site binder was linked to three classes of phosphotyrosine mimetics to produce potent protein tyrosine phosphatase 1B (PTP1B) inhibitors which exhibit significant selectivity against other phosphatases including the most homologous member, TCPTP.

  DOI：

  10.1016/s0960-894x(03)00725-x
• 作为产物：
  描述：

  ethyl 2-formylbutanoate 在 palladium on activated charcoal 二乙基异丙基胺 、 氢气 、 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成 methyl 2-{4-[(N-(tert-butoxycarbonyl)-4-[{2-(ethoxycarbonyl)butyl][ethoxy(oxo)acetyl]amino}-L-phenylalanyl)amino]butoxy}-6-hydroxybenzoate
  参考文献：
  名称：

  Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors

  摘要：

  A salicylate second site binder was linked to three classes of phosphotyrosine mimetics to produce potent protein tyrosine phosphatase 1B (PTP1B) inhibitors which exhibit significant selectivity against other phosphatases including the most homologous member, TCPTP.

  DOI：

  10.1016/s0960-894x(03)00725-x

文献信息

• Selective protein tyrosine phosphatatase inhibitors
  申请人：——

  公开号：US20020169157A1

  公开（公告）日：2002-11-14

  Compounds of formula (I) 1 or therapeutically acceptable salts thereof, are selective protein tyrosine kinase-B (PTP1B) inhibitors. Preparation of the compounds, compositions containing the compounds, and treatment of disorders using the compounds are disclosed.

  式（I）1的化合物或其治疗上可接受的盐是选择性蛋白酪氨酸激酶B（PTP1B）抑制剂。揭示了该化合物的制备、含有该化合物的组合物以及使用该化合物治疗疾病的方法。
• [EN] SELECTIVE PROTEIN TYROSINE PHOSPHATATASE INHIBITORS<br/>[FR] INHITIBTEURS SELECTIFS DE LA PROTEINE TYROSINE PHOSPHATATASE
  申请人：ABBOTT LAB

  公开号：WO2003072537A2

  公开（公告）日：2003-09-04

  Compounds of formula (I), or therapeutically acceptable salts thereof, are selective protein tyrosine kinase-B (PTP1B) inhibitors. Preparation of the compounds, compositions containing the compounds, and treatment of disorders using the compounds are disclosed.
• Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors
  作者：Zhonghua Pei、Xiaofeng Li、Gang Liu、Cele Abad-Zapatero、Tom Lubben、Tianyuan Zhang、Stephen J. Ballaron、Charles W. Hutchins、James M. Trevillyan、Michael R. Jirousek

  DOI：10.1016/s0960-894x(03)00725-x

  日期：2003.10

  A salicylate second site binder was linked to three classes of phosphotyrosine mimetics to produce potent protein tyrosine phosphatase 1B (PTP1B) inhibitors which exhibit significant selectivity against other phosphatases including the most homologous member, TCPTP.