(S)-1-(3-(2-(2-aminopropanamido)ethyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | 1202635-04-8

• 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: (S)-1-(3-(2-(2-aminopropanamido)ethyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• 英文别名: 2-[3-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]phenyl]-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• CAS: 1202635-04-8
• 化学式: C₂₄H₂₆F₃N₅O₃
• 分子量: 489.497
• InChiKey: NXOYIDFSZJPVDI-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  tert-butyl (S)-(1-((3-(5-((2-methoxybenzyl)carbamoyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenethyl)amino)-1-oxopropan-2-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以100%的产率得到(S)-1-(3-(2-(2-aminopropanamido)ethyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
  参考文献：
  名称：

  1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1)

  摘要：

  We have identified the N-1-benzyl-N-2-methylethane-1,2-diamine unit as a substitute for the (S)-alanine benzylamide moiety for the design of co-activator associated arginine methyltransferase 1 (CARM1) inhibitors. The potency of these inhibitors is in the same order of magnitude as their predecessors and their clearance, volume of distribution, and half lives were greatly improved. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.110

文献信息

• 1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1)
  作者：Eric Therrien、Guillaume Larouche、Sukhdev Manku、Martin Allan、Natalie Nguyen、Sylvia Styhler、Marie-France Robert、Anne-Christine Goulet、Jeffrey M. Besterman、Hannah Nguyen、Amal Wahhab

  DOI：10.1016/j.bmcl.2009.09.110

  日期：2009.12

  We have identified the N-1-benzyl-N-2-methylethane-1,2-diamine unit as a substitute for the (S)-alanine benzylamide moiety for the design of co-activator associated arginine methyltransferase 1 (CARM1) inhibitors. The potency of these inhibitors is in the same order of magnitude as their predecessors and their clearance, volume of distribution, and half lives were greatly improved. (C) 2009 Elsevier Ltd. All rights reserved.