2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid | 1432491-68-3

• 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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid
• CAS: 1432491-68-3
• 化学式: C₁₈H₂₅N₃O₄S
• 分子量: 379.48
• InChiKey: CANMVGDJPYDLPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  133
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid 在 sodium acetate 、 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 2-[(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid
  参考文献：
  名称：

  Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors

  摘要：

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.

  DOI：

  10.1016/j.bmcl.2013.03.009
• 作为产物：
  描述：

  2-溴-3-溴甲基噻吩 在 盐酸 、 四(三苯基膦)钯 、 溴 、 palladium diacetate 、 potassium carbonate 、 caesium carbonate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 溶剂黄146 、 乙腈 为溶剂， 反应 3.0h， 生成 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid
  参考文献：
  名称：

  Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors

  摘要：

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.

  DOI：

  10.1016/j.bmcl.2013.03.009

文献信息

• Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors
  作者：Ying-zi Xu、Shendong Yuan、Simeon Bowers、Roy K. Hom、Wayman Chan、Hing L. Sham、Yong L. Zhu、Paul Beroza、Hu Pan、Eric Brecht、Nanhua Yao、Julie Lougheed、Jiangli Yan、Danny Tam、Zhao Ren、Lany Ruslim、Michael P. Bova、Dean R. Artis

  DOI：10.1016/j.bmcl.2013.03.009

  日期：2013.5

  Utilizing a structure based design approach, combined with extensive medicinal chemistry execution, highly selective, potent and novel BACE1 inhibitor 8 (BACE1 Alpha assay IC50=8nM) was made from a weak μM potency hit in an extremely efficient way. The detailed SAR and general design approaches will be discussed.