tert-butyl S-(((2S,3R)-6,6,6-trifluoro-3-(((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)carbamoyl)-2-(3,3,3-trifluoropropyl)hexanoyl)amino)-L-cysteinate | 1584647-90-4

• 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: tert-butyl S-(((2S,3R)-6,6,6-trifluoro-3-(((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)carbamoyl)-2-(3,3,3-trifluoropropyl)hexanoyl)amino)-L-cysteinate
• 英文别名: tert-butyl (2R)-2-amino-3-[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoate
• CAS: 1584647-90-4
• 化学式: C₃₃H₃₈F₇N₅O₅S
• 分子量: 749.75
• InChiKey: RXJCRWGPIZWAAK-ZJPWWDJASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  177
• 氢给体数：
  4
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  (2R,3S)-N-((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide 在 silver nitrate 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 24.5h， 生成 tert-butyl S-(((2S,3R)-6,6,6-trifluoro-3-(((3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)carbamoyl)-2-(3,3,3-trifluoropropyl)hexanoyl)amino)-L-cysteinate
  参考文献：
  名称：

  BIS(FLUOROALKYL)-1,4-BENZODIAZEPINONE COMPOUNDS AND PRODRUGS THEREOF

  摘要：

  公开了公式(I)的化合物及/或其盐：其中R1为-CH2CH2CF3；R2为-CH2CH2CF3或-CH2CH2CH2CF3；R3为H，-CH3或Rx；R4为H或Ry；环A为苯基或吡啶基；Rx，Ry，Ra，Rb，y和z在此定义。还公开了使用这些化合物抑制Notch受体的方法，以及包含这些化合物的药物组合物。这些化合物在治疗、预防或减缓多种治疗领域，如癌症的疾病或病症进展方面非常有用，或者作为这些化合物的前药。

  公开号：

  US20140087992A1

文献信息

• BIS(FLUOROALKYL)-1,4-BENZODIAZEPINONE COMPOUNDS AS NOTCH INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP2897945A1

  公开（公告）日：2015-07-29
• COMBINATION OF IMMUNOTHERAPEUTICS AND BISFLUOROALKYL-1,4-BENZODIAZEPINONE COMPOUNDS FOR TREATING LYMPHOMAS
  申请人：Ayala Pharmaceuticals Inc.

  公开号：US20200085839A1

  公开（公告）日：2020-03-19

  The present invention provides methods of use for compositions comprising an immunotherapeutic such as chimeric antigen receptor T cells (CAR-T cells), and specifically those that target a tumor antigen cleaved by gamma secretase, in combination with bisfluoroalkyl-1,4-benzodiazepinone compounds, including compounds of Formula (I) or prodrugs thereof; for treating lymphomas.
• COMBINATION COMPOSITIONS COMPRISING BISFLUOROALKYL-1,4- BENZODIAZEPINONE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Ayala Pharmaceuticals Inc.

  公开号：US20210040050A1

  公开（公告）日：2021-02-11

  The present invention provides compositions comprising bisfluoroalkyl-1,4-benzodiazepinone compounds, including compounds of Formula (I) or prodrugs thereof; in combination with an additional cancer therapeutic agent, and methods of use thereof for treating diseases and disorders such as cancer.
• COMPOSITIONS COMPRISING BISFLUOROALKYL-1,4-BENZODIAZEPINONE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Bristol-Myers Squibb Company

  公开号：US20210220372A1

  公开（公告）日：2021-07-22

  The present invention provides methods of use for compositions comprising bisfluoroalkyl-1,4-benzodiazepinone compounds, including compounds of Formula (I) or prodrugs thereof; for treating diseases and disorders such as cancer.
• COMBINATION COMPOSITIONS COMPRISING BISFLUOROALKYL-1,4-BENZODIAZEPINONE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Ayala Pharmaceuticals Inc.

  公开号：US20210244745A1

  公开（公告）日：2021-08-12

  The present invention provides compositions comprising bisfluoroalkyl-1,4-benzodiazepinone compounds, including compounds of Formula (I) or prodrugs thereof; in combination with an additional cancer therapeutic agent, and methods of use thereof for treating diseases and disorders such as cancer.