1-[4-(3a,8-dimethyl-7-morpholin-4-yl-3,3a,8,8a-tetrahydro-2H-1-oxa-4,6,8-triaza-cyclopenta[a]inden-5-yl)-phenyl]-3-ethyl-urea | 1382979-42-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-[4-(3a,8-dimethyl-7-morpholin-4-yl-3,3a,8,8a-tetrahydro-2H-1-oxa-4,6,8-triaza-cyclopenta[a]inden-5-yl)-phenyl]-3-ethyl-urea
• 英文别名: N-Ethyl-Na(2)-[4-[5a,7,8,8a-tetrahydro-5,8a-dimethyl-4-(4-morpholinyl)-5H-furo[3a(2),2a(2):4,5]pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]urea；1-[4-(2,7-dimethyl-9-morpholin-4-yl-5-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-11-yl)phenyl]-3-ethylurea
• CAS: 1382979-42-1
• 化学式: C₂₃H₃₀N₆O₃
• 分子量: 438.53
• InChiKey: OFBYDUSXDCNHIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  91.8
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(2-chloro-5,7-dimethyl-4-morpholino-6-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)acetaldehyde 在 四(三苯基膦)钯 sodium tetrahydroborate 、 铁粉 、 sodium carbonate 、 potassium carbonate 、 氯化铵 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 9.25h， 生成 1-[4-(3a,8-dimethyl-7-morpholin-4-yl-3,3a,8,8a-tetrahydro-2H-1-oxa-4,6,8-triaza-cyclopenta[a]inden-5-yl)-phenyl]-3-ethyl-urea
  参考文献：
  名称：

  [EN] TRICYCLIC PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  [FR] COMPOSÉS TRICYCLIQUES INHIBITEURS DE PI3K ET PROCÉDÉS D'UTILISATION

  摘要：

  具有抗癌活性、抗炎活性或免疫调节特性的Formula I的三环PI3K抑制剂化合物被描述。描述了使用Formula I的三环PI3K抑制剂化合物进行体外、原位和体内诊断或治疗哺乳动物细胞、生物体或相关病理条件的方法。Formula I化合物包括立体异构体、几何异构体、互变异构体和其药用可接受盐。虚线表示可选的双键，至少有一条虚线是双键。取代基如所述。

  公开号：

  WO2012082997A1

文献信息

• TRICYCLIC PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Dotson Jennafer

  公开号：US20120171199A1

  公开（公告）日：2012-07-05

  Tricyclic PI3k inhibitor compounds of Formula I with anti-cancer activity, anti-inflammatory activity, or immunoregulatory properties, and more specifically with PI3 kinase modulating or inhibitory activity are described. Methods are described for using the tricyclic PI3K inhibitor compounds of Formula I for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, organisms, or associated pathological conditions. Formula I compounds include stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof. The dashed lines indicate an optional double bond, and at least one dashed line is a double bond. The substituents are as described.

  本文描述了具有抗癌活性、抗炎活性或免疫调节特性的公式I的三环PI3k抑制剂化合物，更具体地具有PI3激酶调控或抑制活性。本文还描述了使用公式I的三环PI3K抑制剂化合物进行哺乳动物细胞、生物体或相关病理条件的体外、原位和体内诊断或治疗的方法。公式I化合物包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐。虚线表示可选的双键，至少有一条虚线是双键。取代基如所述。
• TRICYCLIC P13K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20150079081A1

  公开（公告）日：2015-03-19

  Tricyclic PI3k inhibitor compounds of Formula I with anti-cancer activity, anti-inflammatory activity, or immunoregulatory properties, and more specifically with PI3 kinase modulating or inhibitory activity are described. Methods are described for using the tricyclic PI3K inhibitor compounds of Formula I for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, organisms, or associated pathological conditions. Formula I compounds include stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof. The dashed lines indicate an optional double bond, and at least one dashed line is a double bond. The substituents are as described.

  本文描述了具有抗癌活性、抗炎活性或免疫调节特性，更具体地具有PI3激酶调节或抑制活性的公式I的三环PI3k抑制剂化合物。本文还描述了使用公式I的三环PI3K抑制剂化合物用于哺乳动物细胞、生物体或相关病理条件的体外、体内诊断或治疗的方法。公式I化合物包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐。虚线表示一个可选的双键，至少有一条虚线是双键。取代基如所述。
• Tricyclic PI3K inhibitor compounds and methods of use
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2813506A1

  公开（公告）日：2014-12-17

  Tricyclic PI3k inhibitor compounds of Formula I with anti-cancer activity, antiinflammatory activity, or immunoregulatory properties, and more specifically with PI3 kinase modulating or inhibitory activity are described. Methods are described for using the tricyclic PI3K inhibitor compounds of Formula I for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, organisms, or associated pathological conditions. Formula I compounds include stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof. The dashed lines indicate an optional double bond, and at least one dashed line is a double bond. The substituents are as described.

  描述了具有抗癌活性、抗炎活性或免疫调节特性，更具体地说具有 PI3 激酶调节或抑制活性的式 I 三环 PI3K 抑制剂https://www.molaid.com/MS_41149 target="_blank">PI3k 抑制剂化合物。描述了使用式 I 的三环 PI3K 抑制剂化合物对哺乳动物细胞、生物体或相关病理状况进行体外、原位和体内诊断或治疗的方法。 式 I 化合物包括立体异构体、几何异构体、同分异构体及其药学上可接受的盐类。虚线表示任选双键，至少有一条虚线是双键。取代基如所述。
• Process for the preparation of tricyclic PI3K inhibitor compounds and methods for using the same for the treatment of cancer
  申请人：GENENTECH, INC.

  公开号：US10906918B2

  公开（公告）日：2021-02-02

  The present disclosure provides for methods for preparing tricyclic PI3K inhibitor compounds in high yield and purity in aqueous solvent systems.

  本公开提供了在水性溶剂体系中以高产率和高纯度制备三环 PI3K 抑制剂化合物的方法。
• EP3125920B1
  申请人：——

  公开号：EP3125920B1

  公开（公告）日：2020-12-23