(S)-N-(4-(N-((2R,3R)-3-((S)-1-((3R,4S)-4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)sulfamoyl)phenyl)-2-((S)-1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-14-isopropyl-12-oxo-3,6,9-trioxa-13-azapentadecanamido)-5-ureidopentanamide | 1800462-96-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (S)-N-(4-(N-((2R,3R)-3-((S)-1-((3R,4S)-4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)sulfamoyl)phenyl)-2-((S)-1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-14-isopropyl-12-oxo-3,6,9-trioxa-13-azapentadecanamido)-5-ureidopentanamide
• 英文别名: (S)-N-(4-(N-((2R,3R)-3-((S)-1-((3R,4S,5R)-4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)sulfamoyl)phenyl)-2-((S)-1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-14-isopropyl-12-oxo-3,6,9-trioxa-13-azapentadecanamido)-5-ureidopentanamide；(S)-N-(4-(N-((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)sulfamoyl)phenyl)-2-((S)-1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-14-isopropyl-12-oxo-3,6,9-trioxa-13-azapentadecan-15-amido)-5-ureidopentanamide；MT-VC-ZD02044；(2S)-5-(carbamoylamino)-N-[4-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamoyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• CAS: 1800462-96-7
• 化学式: C₆₁H₁₀₁N₁₁O₁₇S
• 分子量: 1292.6
• InChiKey: MOXNZANUBDNGDP-JZKHMPQFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  90
• 可旋转键数：
  41
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  371
• 氢给体数：
  7
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  ethyl (2R,3R)-3-methoxy-2-methyl-3-((S)-pyrrolidin-2-yl)propanoate 在 N-羟基-7-氮杂苯并三氮唑 、 lithium hydroxide monohydrate 、 palladium 10% on activated carbon 、 氢气 、 碳酸氢钠 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 156.67h， 生成 (S)-N-(4-(N-((2R,3R)-3-((S)-1-((3R,4S)-4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)sulfamoyl)phenyl)-2-((S)-1-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-14-isopropyl-12-oxo-3,6,9-trioxa-13-azapentadecanamido)-5-ureidopentanamide
  参考文献：
  名称：

  METHODS OF USING A BISPECIFIC ANTIGEN-BINDING CONSTRUCT TARGETING HER2 IN COMBINATION WITH CDK4/6 INHIBITORS FOR THE TREATMENT OF BREAST CANCER

  摘要：

  本文描述了一种治疗乳腺癌的方法，包括向患者施用针对HER2的双特异性抗原结合构建物或针对HER2的双特异性抗原结合构建物与奥利司他素类似物（ADC）联合使用CDK4/6抑制剂。

  公开号：

  US20210170023A1

文献信息

• [EN] CYTOTOXIC AND ANTI-MITOTIC COMPOUNDS, AND METHODS OF USING THE SAME<br/>[FR] COMPOSÉS CYTOTOXIQUES ET ANTIMITOTIQUES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CDRD VENTURES INC

  公开号：WO2016041082A1

  公开（公告）日：2016-03-24

  Compounds having cytotoxic and/or anti-mitotic activity are disclosed. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed. Also disclosed are compositions having the structure: (T)-(L)-(D), wherein (T) is a targeting moiety, (L) is an optional linker, and (D) is a compound having cytotoxic and/or anti-mitotic activity.

  揭示了具有细胞毒性和/或抗有丝分裂活性的化合物。还揭示了与制备和使用这些化合物相关的方法，以及包含这些化合物的药物组合物。还揭示了具有结构的组合物：(T)-(L)-(D)，其中(T)是靶向基团，(L)是可选的连接剂，(D)是具有细胞毒性和/或抗有丝分裂活性的化合物。
• [EN] METHODS OF USING A BISPECIFIC ANTIGEN-BINDING CONSTRUCT TARGETING HER2 FOR THE TREATMENT OF BILIARY TRACT CANCERS<br/>[FR] PROCÉDÉS D'UTILISATION D'UNE CONSTRUCTION BISPÉCIFIQUE DE LIAISON À UN ANTIGÈNE CIBLANT HER2 POUR LE TRAITEMENT DE CANCERS DU TRACTUS BILIAIRE
  申请人：ZYMEWORKS BIOPHARMACEUTICALS INC

  公开号：WO2020242503A1

  公开（公告）日：2020-12-03

  Described herein is a method of treating biliary tract cancer (BTC) comprising administering a bispecific antigen-binding construct targeting HER2 or a bispecific antigen-binding construct targeting HER2 linked to an auristatin analogue (ADC) to a subject.

  本文描述了一种治疗胆道癌（BTC）的方法，包括向受试者施用一个靶向HER2的双特异性抗原结合构建物或一个靶向HER2和奥利司他汀类似物（ADC）相连的双特异性抗原结合构建物。
• CYTOTOXIC AND ANTI-MITOTIC COMPOUNDS, AND METHODS OF USING THE SAME
  申请人：CDRD Ventures, Inc.

  公开号：US20160075735A1

  公开（公告）日：2016-03-17

  Compounds having cytotoxic and/or anti-mitotic activity are disclosed. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed. Also disclosed are compositions having the structure: (T)-(L)-(D), wherein (T) is a targeting moiety, (L) is an optional linker, and (D) is a compound having cytotoxic and/or anti-mitotic activity.

  本发明揭示了具有细胞毒性和/或抗有丝分裂活性的化合物。本发明还揭示了与制备和使用此类化合物相关的方法，以及包含此类化合物的制药组合物。还揭示了具有以下结构的组合物：(T)-(L)-(D)，其中(T)是靶向基团，(L)是可选的连接基团，(D)是具有细胞毒性和/或抗有丝分裂活性的化合物。
• Cytotoxic and anti-mitotic compounds, and methods of using the same
  申请人：ZYMEWORKS INC.

  公开号：US10414822B2

  公开（公告）日：2019-09-17

  Compounds having cytotoxic and/or anti-mitotic activity are disclosed. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed. Also disclosed are compositions having the structure: (T)-(L)-(D), wherein (T) is a targeting moiety, (L) is an optional linker, and (D) is a compound having cytotoxic and/or anti-mitotic activity.

  本研究公开了具有细胞毒性和/或抗有丝分裂活性的化合物。还公开了与制备和使用此类化合物相关的方法，以及包含此类化合物的药物组合物。还公开了具有以下结构的组合物：(T)-(L)-(D)，其中(T)是靶向分子，(L)是任选连接体，(D)是具有细胞毒性和/或抗有丝分裂活性的化合物。
• WO2019173911A5
  申请人：——

  公开号：WO2019173911A5

  公开（公告）日：2022-03-18