N¹,N¹⁹ bis((S,23E,25E,27E,27E,29E)-16-((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)-24,28-dimethyl-15,22-dioxo-30-(2,6,6-trimethylcyclohex-1-en-1-yl)-4,7,10-trioxa-14,21-diazatriaconta-23,25,27,29-tetraen-1-yl)-4,7,10,13,16-pentaoxanonadecanediamide | 1415981-97-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: N¹,N¹⁹ bis((S,23E,25E,27E,27E,29E)-16-((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)-24,28-dimethyl-15,22-dioxo-30-(2,6,6-trimethylcyclohex-1-en-1-yl)-4,7,10-trioxa-14,21-diazatriaconta-23,25,27,29-tetraen-1-yl)-4,7,10,13,16-pentaoxanonadecanediamide
• 英文别名: N1,N19-bis((S,23E,25E,27E,29E)-16-((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)-24,28-dimethyl-15,22-dioxo-30-(2,6,6-trimethylcyclohex-1-en-1-yl)-4,7,10-trioxa-14,21-diazatriaconta-23,25,27,29-tetraen-1-yl)-4,7,10,13,16-pentaoxanonadecane-1,19-diamide；(2E,4E,6E,8E)-N-[(5S)-6-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• CAS: 1415981-97-3
• 化学式: C₁₂₆H₁₉₈N₈O₁₉
• 分子量: 2129.0
• InChiKey: OVVWZQMHXPQDPL-UIMRCOCASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.3
• 重原子数：
  153
• 可旋转键数：
  80
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  334
• 氢给体数：
  8
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  维A酸 、 N1,N19-bis((S)-16,20-diamino-15-oxo-4,7,10-trioxa-14-azaicosyl)-4,7,10,13,16-pentaoxanonadecane-1,19-diamide 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 N¹,N¹⁹ bis((S,23E,25E,27E,27E,29E)-16-((2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)-24,28-dimethyl-15,22-dioxo-30-(2,6,6-trimethylcyclohex-1-en-1-yl)-4,7,10-trioxa-14,21-diazatriaconta-23,25,27,29-tetraen-1-yl)-4,7,10,13,16-pentaoxanonadecanediamide
  参考文献：
  名称：

  [EN] COMPOUNDS FOR TARGETING DRUG DELIVERY AND ENHANCING SIRNA ACTIVITY
  [FR] COMPOSÉS POUR L'ADMINISTRATION DE MÉDICAMENT CIBLÉE ET L'AUGMENTATION DE L'ACTIVITÉ ARNSI

  摘要：

  公开号：

  WO2012170952A9

文献信息

• [EN] PROCESS FOR SYNTHESIZING TARGETING MOLECULES<br/>[FR] PROCÉDÉ DE SYNTHÈSE DE MOLÉCULES DE CIBLAGE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2021262743A1

  公开（公告）日：2021-12-30

  The present application provides processes for synthesizing targeting molecules of Formula (I) comprising a retinoid moiety useful in the synthesis of fat-soluble compounds for targeting and enhancing activity of therapeutic molecules, including siRNA.

  本申请提供了用于合成公式（I）中的靶向分子的过程，其中包括有助于合成脂溶性化合物以靶向和增强治疗分子活性的视黄醇基团。这些过程包括siRNA的合成。
• COMPOUNDS FOR TARGETING DRUG DELIVERY AND ENHANCING siRNA ACTIVITY
  申请人：Niitsu Yoshiro

  公开号：US20130017249A1

  公开（公告）日：2013-01-17

  Here described are compounds consisting of the structure (targeting molecule) m -linker-(targeting molecule) n , wherein the targeting molecule is a retinoid or a fat soluble vitamin having a specific receptor on the target cell; wherein m and n are independently 0, 1, 2 or 3; and wherein the linker comprises a polyethylene glycol (PEG) or PEG-like molecule, as well as compositions and pharmaceutical formulations including these compounds which are useful for the targeting and delivery of therapeutic agents; and methods of using these compositions and pharmaceutical formulations.

  这里描述的是由结构（靶向分子）m-连接物（靶向分子）n组成的化合物，其中靶向分子是一种视黄醇或脂溶性维生素，在靶细胞上具有特定的受体；其中m和n独立地为0、1、2或3；连接物包括聚乙二醇（PEG）或类似PEG的分子，以及包括这些化合物的组合物和药物制剂，用于治疗剂的靶向和传递；以及使用这些组合物和药物制剂的方法。
• COMPOSITION FOR REGENERATING NORMAL TISSUE FROM FIBROTIC TISSUE
  申请人：NITTO DENKO CORPORATION

  公开号：US20130171127A1

  公开（公告）日：2013-07-04

  The present invention relates to a pharmaceutical composition and a method for regenerating normal tissue from fibrotic tissue, the pharmaceutical composition and the method employing a collagen-reducing substance. In accordance with the present invention, normal tissue can be therapeutically regenerated from fibrotic tissue.

  本发明涉及一种药物组合物和一种从纤维化组织再生正常组织的方法，所述药物组合物和方法采用一种减少胶原蛋白的物质。根据本发明，可以通过治疗性地再生正常组织来从纤维化组织中再生出正常组织。
• DRUG CARRIER AND DRUG CARRIER KIT FOR INHIBITING FIBROSIS
  申请人：Nitto Denko Corporation

  公开号：US20130171240A1

  公开（公告）日：2013-07-04

  Disclosed is a stellate cell-specific drug carrier comprising a stellate cell-specific amount of a retinoid derivative and/or a vitamin A analogue, and a drug carrier component other than the retinoid derivative and/or a vitamin A analogue. Also disclosed in a medicine comprising the stellate cell-specific drug carrier, and a drug in an amount effective for controlling the activity or growth of stellate cells.

  本发明公开了一种星形细胞特异性药物载体，包括星形细胞特异性的视黄酸衍生物和/或维生素A类似物的量，以及除视黄酸衍生物和/或维生素A类似物以外的药物载体组分。同时公开了一种药物，包括星形细胞特异性药物载体和药物，药物的用量有效地控制星形细胞的活动或生长。
• TARGETING AGENT FOR CANCER CELL OR CANCER-ASSOCIATED FIBROBLAST
  申请人：Nitto Denko Corporation

  公开号：US20130210744A1

  公开（公告）日：2013-08-15

  Disclosed are a novel therapeutic agent and a novel treatment method for cancer. Specifically disclosed are: a targeting agent for a cell selected from the group consisting of a cancer cell and a cancer-associated fibroblast, which comprises a retinoid and/or derivative thereof; a substance delivery carrier for the cell, which comprises the targeting agent; an anti-cancer composition utilizing the targeting agent or the carrier; an anticancer-associated fibroblast composition; and a method for treatment of cancer.

  本发明涉及一种新的治疗剂和癌症的新治疗方法。具体涉及的是：一种针对癌细胞和癌相关成纤维细胞中所选细胞的靶向剂，包括维甲酸和/或其衍生物；一种用于该细胞的物质传递载体，包括靶向剂；一种利用靶向剂或载体的抗癌组合物；一种抗癌相关成纤维细胞组合物；以及一种癌症治疗方法。