N-cyclohexyl-2-[cyclohexyl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide | 1355324-18-3

• 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: N-cyclohexyl-2-[cyclohexyl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
• CAS: 1355324-18-3
• 化学式: C₂₇H₃₆N₂O₂S
• 分子量: 452.661
• InChiKey: LTMXMKDFCAJMOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  77.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-噻吩乙酸 、 异氰环已烷 、 环己胺 、 2-甲基苯甲醛 以 甲醇 为溶剂， 生成 N-cyclohexyl-2-[cyclohexyl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
  参考文献：
  名称：

  Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo

  摘要：

  Optimization of a series of R132H IDH1 inhibitors from a high throughput screen led to the first potent molecules that show robust tumor 2-HG inhibition in a xenograft model. Compound 35 shows good potency in the U87 R132H cell based assay and similar to 90% tumor 2-HG inhibition in the corresponding mouse xenograft model following BID dosing. The magnitude and duration of tumor 2-HG inhibition correlates with free plasma concentration.

  DOI：

  10.1021/ml300225h

文献信息

• THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE
  申请人：Popovici-Muller Janeta

  公开号：US20130184222A1

  公开（公告）日：2013-07-18

  Provided are methods of treating a cancer characterized by the presence of a mutant allele of IDH1 comprising administering to a subject in need thereof a compound described here.

  提供了一种治疗癌症的方法，其特征在于存在IDH1基因突变等位基因，包括向需要此类治疗的受试者施用此处所述的化合物。
• Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG <i>in Vivo</i>
  作者：Janeta Popovici-Muller、Jeffrey O. Saunders、Francesco G. Salituro、Jeremy M. Travins、Shunqi Yan、Fang Zhao、Stefan Gross、Lenny Dang、Katharine E. Yen、Hua Yang、Kimberly S. Straley、Shengfang Jin、Kaiko Kunii、Valeria R. Fantin、Shunan Zhang、Qiongqun Pan、Derek Shi、Scott A. Biller、Shinsan M. Su

  DOI：10.1021/ml300225h

  日期：2012.10.11

  Optimization of a series of R132H IDH1 inhibitors from a high throughput screen led to the first potent molecules that show robust tumor 2-HG inhibition in a xenograft model. Compound 35 shows good potency in the U87 R132H cell based assay and similar to 90% tumor 2-HG inhibition in the corresponding mouse xenograft model following BID dosing. The magnitude and duration of tumor 2-HG inhibition correlates with free plasma concentration.