2-[4-[2-(1,3-Benzoxazol-2-yl)-2-[bis(carboxymethyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid | 1430476-30-4

• 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-[4-[2-(1,3-Benzoxazol-2-yl)-2-[bis(carboxymethyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
• 英文别名: 2-[4-[2-(1,3-benzoxazol-2-yl)-2-[bis(carboxymethyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
• CAS: 1430476-30-4
• 化学式: C₂₁H₁₉N₃O₁₀S
• 分子量: 505.462
• InChiKey: CKLBEJDEOIQWOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  35
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  213
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2,2'-(((1-(benzo[d]oxazol-2-yl)-2-(4-(2-ethoxy-2-oxoacetamido)phenyl)ethyl)sulfonyl)azanediyl)diacetic acid 在 potassium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 4.0h， 以36%的产率得到2-[4-[2-(1,3-Benzoxazol-2-yl)-2-[bis(carboxymethyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
  参考文献：
  名称：

  Design and synthesis of 2-substituted benzoxazoles as novel PTP1B inhibitors

  摘要：

  A series of benzoxazole compounds containing oxamic acid were synthesized and screened for the PTP1B inhibition. Compound 31d showed best biochemical potency (K-i) of 6.7 mu M. Structure-activity relationship were explained with the help of molecular modeling approach. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.109

文献信息

• Design and synthesis of 2-substituted benzoxazoles as novel PTP1B inhibitors
  作者：Arun P. Chandrasekharappa、Sangamesh E. Badiger、Pramod K. Dubey、Sunil K. Panigrahi、Sekhar Reddy V.V.V. Manukonda

  DOI：10.1016/j.bmcl.2013.02.109

  日期：2013.5

  A series of benzoxazole compounds containing oxamic acid were synthesized and screened for the PTP1B inhibition. Compound 31d showed best biochemical potency (K-i) of 6.7 mu M. Structure-activity relationship were explained with the help of molecular modeling approach. (C) 2013 Elsevier Ltd. All rights reserved.