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(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol | 1426229-86-8

分子结构分类

有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物

中文名称

——

中文别名

——

英文名称

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

英文别名

——

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol化学式

CAS

1426229-86-8

化学式

C₄₀H₆₈N₂O₆

mdl

——

分子量

672.99

InChiKey

BIDVPEMKUIOIQL-QHGBNFBXSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

736.8±60.0 °C(Predicted)
密度：

1.17±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

辛醇/水分配系数(LogP)：

5.9
重原子数：

48
可旋转键数：

8
环数：

8.0
sp3杂化的碳原子比例：

1.0
拓扑面积：

92.6
氢给体数：

3
氢受体数：

8

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol	1334041-05-2	C₃₆H₆₁NO₆	603.883
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-21-8	C₄₅H₇₆N₂O₈	773.107
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-13-8	C₄₅H₇₄N₂O₉	787.091
——	[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate	1334043-88-7	C₄₃H₆₅NO₇	707.992
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-16-1	C₅₁H₉₀N₂O₈Si	887.37
——	(2S)-2-[[(3β,15α,16α,23R,24S)-24-acetyloxy-16,23-epoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl]oxy]-4-[1-(tertbutoxycarbonyl)azetidin-3-yl]morpholine	1334039-96-1	C₄₄H₇₂N₂O₉	773.064
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-12-7	C₄₅H₇₂N₂O₉	785.075
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-15-0	C₄₉H₈₆N₂O₈Si	859.316
——	tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate	1426230-14-9	C₅₁H₈₈N₂O₉Si	901.353
——	(2S)-2-[[(3β,15α,16α,23R,24S)-24-acetyloxy-16,23-epoxy-25-hydroxy-9,19-cyclolanostan-15-one-3-yl]oxy]-4-[1-(tertbutoxycarbonyl)azetidin-3-yl]morpholine	1426230-17-2	C₄₄H₇₀N₂O₉	771.048
——	[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate	1403742-33-5	C₃₆H₅₄O₉	630.819
——	[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S,3R,4S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate	1334047-55-0	C₃₇H₅₈O₁₀	662.862

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol	1426229-52-8	C₄₁H₇₀N₂O₆	687.017
——	(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol	1426229-71-1	C₄₄H₇₆N₂O₇	745.097

反应信息

作为反应物：

描述：

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol 在三乙酰氧基硼氢化钠、 potassium hydroxide 作用下，以甲醇、二氯甲烷、水为溶剂，反应 0.33h，生成 (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

参考文献：

名称：

[EN] COMPOUNDS USEFUL FOR TREATING NEURODEGENERATIVE DISORDERS
[FR] COMPOSÉS UTILES POUR LE TRAITEMENT DE MALADIES NEURODÉGÉNÉRATIVES

摘要：

本发明提供了用于治疗或减轻神经退行性疾病严重程度的化合物。本发明还提供了治疗或减轻这类疾病严重程度的方法，其中该方法包括向患者施用本发明的化合物或其组合物。该方法适用于治疗或减轻例如阿尔茨海默病等疾病的严重程度。

公开号：

WO2013036669A1
作为产物：

描述：

tert-butyl 3-[[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]methyl]azetidine-1-carboxylate 在盐酸、水作用下，以甲醇为溶剂，反应 2.5h，以440 mg的产率得到(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

参考文献：

名称：

[EN] COMPOUNDS USEFUL FOR TREATING NEURODEGENERATIVE DISORDERS
[FR] COMPOSÉS UTILES POUR LE TRAITEMENT DE MALADIES NEURODÉGÉNÉRATIVES

摘要：

本发明提供了用于治疗或减轻神经退行性疾病严重程度的化合物。本发明还提供了治疗或减轻这类疾病严重程度的方法，其中该方法包括向患者施用本发明的化合物或其组合物。该方法适用于治疗或减轻例如阿尔茨海默病等疾病的严重程度。

公开号：

WO2013036669A1

点击查看最新优质反应信息

文献信息

[EN] COMPOUNDS FOR USE IN TREATING NEURODEGENERATIVE DISORDERS, SYNTHESIS THEREOF, AND INTERMEDIATES THERETO<br/>[FR] COMPOSÉS UTILES POUR LE TRAITEMENT DE MALADIES DÉGÉNÉRATIVES, SYNTHÈSE DE CES COMPOSÉS ET LEURS INTERMÉDIAIRES

申请人：SATORI PHARMACEUTICALS INC

公开号：WO2013036665A1

公开（公告）日：2013-03-14

The present invention provides methods for preparing compounds useful as modulators of amyloid-beta production. Such compounds are useful for treating or lessening the severity of a neurodegenerative disorder. The present invention also provides intermediates useful in carrying out such synthetic methods. Compounds of this invention are further illustrated by the embodiments, sub-embodiments, and species disclosed herein.

本发明提供了用作淀粉样蛋白β产生调节剂的化合物制备方法。这些化合物可用于治疗或减轻神经退行性疾病的严重程度。本发明还提供了在执行这些合成方法中有用的中间体。本发明的化合物通过本文所披露的实施方式、子实施方式和种属进一步加以说明。
Compounds useful for treating neurodegenerative disorders

申请人：Bronk Brian Scott

公开号：US20130060020A1

公开（公告）日：2013-03-07

The present invention provides compounds of formula I: or a pharmaceutically acceptable salt thereof, wherein R x is as defined and described herein, compositions thereof, and methods of using the same.

本发明提供了公式I的化合物：或其药学上可接受的盐，其中Rxis的定义和描述如本文所述，以及其组合物和使用方法。
Compounds for Use in Treating Neurodegenerative Disorders, Synthesis Thereof, and Intermediates Thereto

申请人：Bronk Brian Scott

公开号：US20130060019A1

公开（公告）日：2013-03-07

The present invention provides methods of making a compound of formula II: or a pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , and L are as defined and described herein.

本发明提供了制备II式化合物的方法，或其药学上可接受的盐，其中R1，R2和L如本文所定义和描述。
Minimization of drug–drug interaction risk and candidate selection in a natural product-based class of gamma-secretase modulators

作者：Jed L. Hubbs、Nathan O. Fuller、Wesley F. Austin、Ruichao Shen、Jianguo Ma、Zhen Gong、Jian Li、Timothy D. McKee、Robyn M.B. Loureiro、Barbara Tate、Jo Ann Dumin、Jeffrey Ives、Brian S. Bronk

DOI：10.1016/j.bmcl.2015.01.051

日期：2015.4

Early lead compounds in this gamma secretase modulator series were found to potently inhibit CYP3A4 and other human CYP isoforms increasing their risk of causing drug-drug-interactions (DDIs). Using structure-activity relationships and CYP3A4 structural information, analogs were developed that minimized this DDI potential. Three of these new analogs were further characterized by rat PK, rat PK/PD and rat exploratory toxicity studies resulting in selection of SPI-1865 (14) as a preclinical development candidate. (C) 2015 Elsevier Ltd. All rights reserved.