3-[(4-Acetylphenyl)methylamino]propanoic acid | 1418144-56-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-[(4-Acetylphenyl)methylamino]propanoic acid
• 英文别名: 3-[(4-acetylphenyl)methylamino]propanoic acid
• CAS: 1418144-56-5
• 化学式: C₁₂H₁₅NO₃
• 分子量: 221.256
• InChiKey: YUFLXRGGXBMPEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[(4-Acetylphenyl)methylamino]propanoic acid 、 C₁₈H₁₈F₃NO₂ 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 3-[[4-[(E)-C-methyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
  参考文献：
  名称：

  Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator

  摘要：

  A novel series of alkoxyimino derivatives as S1P(1), agonists were discovered through de novo design using FTY720 as the chemical starting point. Extensive structure activity relationship studies led to the discovery of (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid (32, BAF312, Siponimod), which has recently completed phase 2 clinical trials in patients with relapsing-remitting multiple sclerosis.

  DOI：

  10.1021/ml300396r
• 作为产物：
  描述：

  Tert-butyl 3-[(4-acetylphenyl)methylamino]propanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-[(4-Acetylphenyl)methylamino]propanoic acid
  参考文献：
  名称：

  Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator

  摘要：

  A novel series of alkoxyimino derivatives as S1P(1), agonists were discovered through de novo design using FTY720 as the chemical starting point. Extensive structure activity relationship studies led to the discovery of (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid (32, BAF312, Siponimod), which has recently completed phase 2 clinical trials in patients with relapsing-remitting multiple sclerosis.

  DOI：

  10.1021/ml300396r

文献信息

• [EN] GLP-1 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR DE GLP-1
  申请人：HEPTARES THERAPEUTICS LTD

  公开号：WO2022023723A1

  公开（公告）日：2022-02-03

  The disclosures herein relate to novel internally cyclic peptide compounds of formula (1) and salts thereof, wherein R1, AA1, AA2, LysR, X and Y are defined herein, and their use in treating, preventing, ameliorating, controlling or reducing the risk of disorders associated with Glucagon-like peptide-1 (GLP-1) receptors.
• Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator
  作者：Shifeng Pan、Nathanael S. Gray、Wenqi Gao、Yuan Mi、Yi Fan、Xing Wang、Tove Tuntland、Jianwei Che、Sophie Lefebvre、Yu Chen、Alan Chu、Klaus Hinterding、Anne Gardin、Peter End、Peter Heining、Christian Bruns、Nigel G. Cooke、Barbara Nuesslein-Hildesheim

  DOI：10.1021/ml300396r

  日期：2013.3.14

  A novel series of alkoxyimino derivatives as S1P(1), agonists were discovered through de novo design using FTY720 as the chemical starting point. Extensive structure activity relationship studies led to the discovery of (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid (32, BAF312, Siponimod), which has recently completed phase 2 clinical trials in patients with relapsing-remitting multiple sclerosis.