3-乙基-2-[(1E,3Z)-3-(3-乙基萘并[2,3-d][1,3]噻唑-2(3H)-亚基)-2-甲基-1-丙烯-1-基]萘并[2,3-d][1,3]噻唑-3-鎓溴化物-1,3-二[3-(二甲基氨基)苯基]-1,3-丙烷二酮(1:1:1) | 4629-50-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-乙基-2-[(1E,3Z)-3-(3-乙基萘并[2,3-d][1,3]噻唑-2(3H)-亚基)-2-甲基-1-丙烯-1-基]萘并[2,3-d][1,3]噻唑-3-鎓溴化物-1,3-二[3-(二甲基氨基)苯基]-1,3-丙烷二酮(1:1:1)
• 中文别名: 3-二甲基氨基苯甲酸酐,97
• 英文名称: 3-(dimethylamino)benzoic anhydride
• 英文别名: 3-Dimethylaminobenzoic anhydride；[3-(dimethylamino)benzoyl] 3-(dimethylamino)benzoate
• CAS: 4629-50-9
• 化学式: C₁₈H₂₀N₂O₃
• 分子量: 312.368
• InChiKey: ROXBMXDDDMXDFQ-UHFFFAOYSA-N

物化性质

• 熔点：
  110-114℃
• 沸点：
  483.2±30.0 °C(Predicted)
• 密度：
  1.188±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  49.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-乙基-2-[(1E,3Z)-3-(3-乙基萘并[2,3-d][1,3]噻唑-2(3H)-亚基)-2-甲基-1-丙烯-1-基]萘并[2,3-d][1,3]噻唑-3-鎓溴化物-1,3-二[3-(二甲基氨基)苯基]-1,3-丙烷二酮(1:1:1) 在 盐酸 、 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 11.5h， 生成 6-Amino-2-(3-dimethylamino-phenyl)-chromen-4-one; hydrochloride
  参考文献：
  名称：

  Novel 5-Aminoflavone Derivatives as Specific Antitumor Agents in Breast Cancer

  摘要：

  In the course of our search for new antitumor agents in breast cancer, novel amino-substituted flavone derivatives were synthesized and examined for antitumor activities. Among them, 5,4'-diaminoflavone and some of its congeners showed remarkable antiproliferative activity against the estrogen receptor (ER)-positive and estrogen-responsive human breast cancer cell line MCF-7. The activity was observed irrespective of the presence or absence of estrogen. The 5-aminoflavone derivatives (5-AFs) are not classical anti-estrogens because they did not compete with [H-3]estradiol to bind the estrogen receptor. Moreover, 5-AFs showed antitumor activity highly selective to the ER-positive breast cancer cell line, and they showed no effects against the ER-negative human cancer cell lines HeLa S-3, WiDr, and MDA-MB-453. Although the mechanism of their selective antitumor activity to ER-positive breast cancer cells is unclear, 5-AFs are expected to be a new type of antitumor agents in breast cancer.

  DOI：

  10.1021/jm950938g
• 作为产物：
  描述：

  3-二甲基氨基苯甲酰氯 在 三乙烯二胺 、 水 、 三乙胺 作用下， 以 乙二醇二甲醚 、 N,N-二甲基乙酰胺 为溶剂， 反应 12.0h， 生成 3-乙基-2-[(1E,3Z)-3-(3-乙基萘并[2,3-d][1,3]噻唑-2(3H)-亚基)-2-甲基-1-丙烯-1-基]萘并[2,3-d][1,3]噻唑-3-鎓溴化物-1,3-二[3-(二甲基氨基)苯基]-1,3-丙烷二酮(1:1:1)
  参考文献：
  名称：

  从活化的酰胺碱介导合成酸酐

  摘要：

  对称酸酐由活化的酰胺合成，例如N-苯甲酰糖精和N -Boc-保护的苯甲酰胺。活化的酰胺在 1,4-二氮杂双环 [2.2.2] 辛烷 (DABCO) 存在下于 25 °C 与H 2 O 反应，通过 C-N 键裂解以高产率产生相应的对称酸酐。此外，N-苯甲酰糖精与苯甲酸衍生物反应生成不对称酸酐，产率高。

  DOI：

  10.1021/acs.joc.2c03098

文献信息

• Condensed pyrrolo derivatives, process for their preparation and pharmaceutical compositions containing them
  申请人：YAMANOUCHI PHARMACEUTICAL CO. LTD.

  公开号：EP0425134A1

  公开（公告）日：1991-05-02

  A heterocyclic compound of the formula (I): and a pharmacologically acceptable salt thereof which have platelet activating factor (PAF) antagonizing activity are disclosed.

  公开了一种具有血小板活化因子（PAF）拮抗活性的化学式（I）的杂环化合物及其药理学上可接受的盐。
• Tuning the Activity of Platinum(IV) Anticancer Complexes through Asymmetric Acylation
  作者：Chee Fei Chin、Quan Tian、Magdiel Inggrid Setyawati、Wanru Fang、Emelyn Sue Qing Tan、David Tai Leong、Wee Han Ang

  DOI：10.1021/jm300580y

  日期：2012.9.13

  properties of the prodrug. The existing paradigm of employing platinum(IV) complexes with symmetrical axial carboxylate ligands does not fully exploit their vast potential. A new approach was conceived to control properties of platinum(IV) prodrugs using contrasting axial ligands via sequential acylation. We report a novel class of asymmetric platinum(IV) carboxylates based on the cisplatin template containing

  铂（II）抗癌药顺铂是临床上最重要的化学治疗剂之一，但因其高毒性和严重的副作用而受到限制。铂（IV）抗癌前药可通过抵抗过早水合和与必需血浆蛋白的结合来克服这些局限性。结构-活性关系研究表明，铂（IV）配合物的功效与其轴向配体的性质之间存在联系，可以对其进行修饰以增强前药的性质。使用具有对称轴向羧酸盐配体的铂（IV）配合物的现有范例无法充分利用它们的巨大潜力。设想了一种新的方法，通过顺序的酰化作用，使用对比的轴向配体来控制铂（IV）前药的性能。
• [EN] DELIVERY OF THERAPEUTIC ALKALOID COMPOUNDS<br/>[FR] ADMINISTRATION DE COMPOSÉS ALCALOÏDES THÉRAPEUTIQUES
  申请人：SENSORIUM THERAPEUTICS INC

  公开号：WO2023076586A1

  公开（公告）日：2023-05-04

  Disclosed are prodrug compounds that can be converted to mesembrine under biologically relevant conditions, such as hydrolysis in vivo; and related methods of preparing and using these compounds. Stable preparations of isolated mesembrine stereoisomers are also provided.

  所公开的是可在生物相关条件下（如体内水解）转化为美森布林的原药化合物，以及制备和使用这些化合物的相关方法。此外，还提供了分离出的间苯三酚立体异构体的稳定制备方法。
• Synthesis and SAR of thioester and thiol inhibitors of IMP-1 Metallo-β-Lactamase
  作者：Mark L. Greenlee、Joanne B. Laub、James M. Balkovec、Milton L. Hammond、Gail G. Hammond、David L. Pompliano、Jeffrey H. Epstein-Toney

  DOI：10.1016/s0960-894x(99)00425-4

  日期：1999.9

  Potent thioester and thiol inhibitors of IMP-1 metallo-beta-lactamase have been synthesized employing a solid-phase Mitsunobu reaction as the key step. (C) 1999 Elsevier Science Ltd. All rights reserved.
• ——
  作者：Daniel E. Lynch、Ravinder Hayer、Sanjeev Bagga、Simon Parsons

  DOI：10.1071/ch99145

  日期：——

  Two polymorphs of 3-(dimethylamino)benzoic anhydride have been determined by single crystal X-ray diffraction analysis. Polymorph (1) is triclinic (P1, a 7.112(3), b 9.289(4), c 13.364(5) Angstrom, alpha 96.39(2), beta 104.04(2), gamma 107.59(2)degrees, V 800.0(6) Angstrom (3) , Z 2) with the full molecule in the asymmetric unit, whereas polymorph (2) is monoclinic (C2/c, a 10.892(3), b 11.855(4), c 13.164 Angstrom, beta 112.14(3)degrees, V 1574.5(9) Angstrom (3), Z 4) with the central oxygen atom across a twofold axis. Differing conformations and C H hydrogen-bonding associations give rise to markedly different solid-state packing arrangements.