2-[(2-Amino-acetyl)-(3-fluoro-phenyl)-amino]-N-cyclohexyl-2-o-tolyl-acet-amide | 1355446-12-6

• 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-Amino-acetyl)-(3-fluoro-phenyl)-amino]-N-cyclohexyl-2-o-tolyl-acet-amide
• 英文别名: 2-(N-(2-aminoacetyl)-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
• CAS: 1355446-12-6
• 化学式: C₂₃H₂₈FN₃O₂
• 分子量: 397.493
• InChiKey: NOLXWEOMFXFSNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  75.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[(2-Amino-acetyl)-(3-fluoro-phenyl)-amino]-N-cyclohexyl-2-o-tolyl-acet-amide 、 三乙胺 、 1-异氰酸基-2,2-二甲氧基乙烷 在 盐酸 、 水 、 Brine 、 Sodium sulfate-III 、 乙醚 作用下， 以 二氯甲烷 为溶剂， 反应 8.0h， 以to give the crude N-Cyclohexyl-2-[{2-[3-(2,2-dimethoxy-ethyl)-ureido]-acetyl}-(3-fluoro-phenyl)-amino]-2-o-tolyl-acetamide, which的产率得到N-Cyclohexyl-2-[{2-[3-(2,2-dimethoxy-ethyl)-ureido]-acetyl}-(3-fluoro-phenyl)-amino]-2-o-tolyl-acetamide
  参考文献：
  名称：

  THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE

  摘要：

  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。

  公开号：

  US20130184222A1
• 作为产物：
  描述：

  3-氟苯胺 、 异氰环已烷 、 2-甲基苯甲醛 、 聚甘氨酸 以 甲醇 为溶剂， 生成 2-[(2-Amino-acetyl)-(3-fluoro-phenyl)-amino]-N-cyclohexyl-2-o-tolyl-acet-amide
  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 METHOD OF USE
  申请人：Agios Pharmaceuticals, Inc.

  公开号：EP2593425A1

  公开（公告）日：2013-05-22
• [EN] THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHOD OF USE<br/>[FR] COMPOSITIONS THÉRAPEUTIQUEMENT ACTIVES ET MÉTHODE D'UTILISATION CORRESPONDANTE
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2012009678A1

  公开（公告）日：2012-01-19

  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.
• 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.
• 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。