(3RS)-3-(4-chlorophenyl)-β-alanine methyl ester | 1001227-83-3

• 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: (3RS)-3-(4-chlorophenyl)-β-alanine methyl ester
• 英文别名: 3-(4-chlorophenyl)-β-alanine methyl ester；(3RS)-3-(4-chlorophenyl)-β-alanine methyl ester；3-amino-2-(4-chlorophenyl)propanoic acid methyl ester；3-(4-chlorophenyl)-β-alanine methyl ester；methyl 3-amino-2-(4-chlorophenyl)propanoate
• CAS: 1001227-83-3
• 化学式: C₁₀H₁₂ClNO₂
• mdl: MFCD19350265
• 分子量: 213.664
• InChiKey: OFTXIFNBTWHKFG-UHFFFAOYSA-N

物化性质

• 沸点：
  316.9±32.0 °C(Predicted)
• 密度：
  1.220±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3RS)-3-(4-chlorophenyl)-β-alanine methyl ester 、 二碳酸二叔丁酯 反应 6.0h， 生成 methyl 3-(tert-butoxycarbonylamino)-2-(4-chlorophenyl)propanoate
  参考文献：
  名称：

  Discovery of pyrrolopyrimidine inhibitors of Akt

  摘要：

  The discovery and optimization of a series of pyrrolopyrimidine based protein kinase B (Pkb/Akt) inhibitors discovered via HTS and structure based drug design is reported. The compounds demonstrate potent inhibition of all three Akt isoforms and knockdown of phospho-PRAS40 levels in LNCaP cells and tumor xenografts. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.053
• 作为产物：
  描述：

  methyl 2-(4-chlorophenyl)acrylate 在 氨 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 生成 (3RS)-3-(4-chlorophenyl)-β-alanine methyl ester
  参考文献：
  名称：

  Discovery of pyrrolopyrimidine inhibitors of Akt

  摘要：

  The discovery and optimization of a series of pyrrolopyrimidine based protein kinase B (Pkb/Akt) inhibitors discovered via HTS and structure based drug design is reported. The compounds demonstrate potent inhibition of all three Akt isoforms and knockdown of phospho-PRAS40 levels in LNCaP cells and tumor xenografts. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.053

文献信息

• SUBSTITUTED AMINO TRIAZOLES USEFUL AS ACIDIC MAMMALIAN CHITINASE INHIBITORS
  申请人：OncoArendi Therapeutics Sp z o.o.

  公开号：US20160176843A1

  公开（公告）日：2016-06-23

  Disclosed are amino triazole compounds substituted by a carboxylate functional group or an bioisosteric polar functional group. Compounds having the carboxylate moiety or carboxylate bioisostere inhibit acidic mammalian chitinase. Also provided are methods of using the compounds to treat asthma reactions caused by allergens.

  本发明涉及一种带有羧酸基团或生物等构极性功能基团的氨基三唑化合物。带有羧酸基团或羧酸生物等构体的化合物能够抑制酸性哺乳动物几丁质酶。同时，本发明还提供了使用这些化合物治疗由过敏原引起的哮喘反应的方法。
• US9440953B2
  申请人：——

  公开号：US9440953B2

  公开（公告）日：2016-09-13
• [EN] SUBSTITUTED AMINO TRIAZOLES USEFUL AS ACIDIC MAMMALIAN CHITINASE INHIBITORS<br/>[FR] TRIAZOLES AMINO SUBSTITUÉS UTILES EN TANT QU'INHIBITEURS DE CHITINASES MAMMALIENNES ACIDES
  申请人：ONCOARENDI THERAPEUTICS SP Z O O

  公开号：WO2016099311A1

  公开（公告）日：2016-06-23

  Disclosed are amino triazole compounds substituted by a carboxylate functional group or an bioisosteric polar functional group. Compounds having the carboxylate moiety or carboxylate bioisostere inhibit acidic mammalian chitinase. Also provided are methods of using the compounds to treat asthma reactions caused by allergens.