4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluorobenzothiophene-3- carbonitrile | 2771246-13-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluorobenzothiophene-3- carbonitrile
• 英文别名: LY3537982；KRAS G12C inhibitor 19；4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• CAS: 2771246-13-8
• 化学式: C₂₅H₁₉ClF₂N₄O₃S
• 分子量: 528.967
• InChiKey: OZUPICRWMLEFCS-LBPRGKRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.58
• 重原子数：
  36.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  99.66
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  tert-butyl (3S)-3-(2-hydroxyethyl)piperazine-1-carboxylate phosphoric acid 在 N-甲基吗啉 、 2-氯-4,6-二甲氧基-1,3,5-三嗪 、 磷酸 、 三氯异氰尿酸 、 sodium tert-pentoxide 、 potassium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 62.52h， 生成 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluorobenzothiophene-3- carbonitrile
  参考文献：
  名称：

  [EN] PROCESS FOR MAKING A KRAS G12C INHIBITOR
  [FR] PROCÉDÉ DE FABRICATION D'UN INHIBITEUR DE KRAS G12C

  摘要：

  The present disclosure provides the compound of Formula (I): or pharmaceutically acceptable salts thereof, methods and intermediates useful in preparing the compound of Formula (I), pharmaceutical compositions containing the compound of Formula (I), and methods of treating cancer using the compound of Formula (I).

  公开号：

  WO2023196959A1

文献信息

• KRAS G12C INHIBITORS
  申请人：Eli Lilly and Company

  公开号：US20210179633A1

  公开（公告）日：2021-06-17

  The present invention provides compounds of the formula: where R 1 , R 2 , R 3 , R 4 , R 5 , A, B, and Y are as described herein, pharmaceutically acceptable salts thereof, and methods of using these compounds and salts for treating patients for cancer.
• [EN] METHOD OF TREATMENT INCLUDING KRAS G12C INHIBITORS AND AURORA A INHIBITORS<br/>[FR] MÉTHODE DE TRAITEMENT COMPRENANT DES INHIBITEURS DE KRAS G12C ET DES INHIBITEURS D'AURORA A
  申请人：[en]ELI LILLY AND COMPANY

  公开号：WO2023196887A1

  公开（公告）日：2023-10-12

  The present disclosure provides method of treating a patient for cancer wherein one or more cells express KRas G12C mutant protein, comprising administering to a patient in need thereof, effective amounts of a compound of the formula (I) where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, A, B, and Y are as described herein, or pharmaceutically acceptable salts thereof, and an Aurora A inhibitor, or a pharmaceutically acceptable salt thereof.