870964-67-3 (伊万卡赛,Evocalcet)

快速询单

结构式：

伊万卡赛MOL文件

CAS号：

870964-67-3

中文名称：

伊万卡赛

英文名称：

Evocalcet

分子式：

**********

分子量：

374.475446224213

简介：

Evocalcet (KHK7580) 是一种具有口服活性的钙敏感受体 (CaSR) 激动剂。Evocalcet 抑制甲状旁腺细胞分泌甲状旁腺激素 (PTH)。Evocalcet 可用于甲状旁腺功能亢进的研究。

API：

Evocalcet

伊万卡赛(870964-67-3)名称与标识符

名称

英文别名：

Evocalcet;E58MLH082P;2-(4-((S)-3-(((R)-1-(naphthalen-1-yl)ethyl)amino)pyrrolidin-1-yl)phenyl)acetic acid;2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid;Evocalcet [INN];2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid;H43;Orkedia (TN);Evocalcet (JAN/INN);GTPL9042;KHK7580;DB12388;SB18696;Benzeneacetic acid, 4-((3S)-3-(((1R)-1-(1-naphthalenyl)ethyl)ami;4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic acid (ACI);Orkedia;Benzeneacetic acid, 4-((3S)-3-(((1R)-1-(1-naphthalenyl)ethyl)amino)-1-pyrrolidinyl)-;VJB96467;NS00073438;HY-17613;KHK7580; MT-4580;Evocalcet?;CS-0014698;EVOCALCET [MI];SCHEMBL14668291;4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic Acid;AKOS040741717;EVOCALCET [JAN];EVOCALCET [WHO-DD];MS-26062;MT-4580;870964-67-3;D11063;DTXSID101132784;4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneaceticAcid;CHEMBL4297621;DA-53075;Q27077250;(4-((3S)-3-(((1R)-1-(1-Naphthyl)ethyl)amino)-1-pyrrolidinyl)phenyl)acetic acid;G15959;UNII-E58MLH082P;KHK-7580;

标识符

InChIKey：

RZNUIYPHQFXBAN-XLIONFOSSA-N

Inchi：

1S/**********/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

SMILES：

OC(CC1C=CC(=CC=1)N1CC[C@@H](C1)N[C@H](C)C1=CC=CC2C=CC=CC1=2)=O

伊万卡赛(870964-67-3)物化性质

计算特性

精确分子量 : 374.199428076 g/mol
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 6
同位素质量 : 374.199428076 g/mol
重原子数量 : 28
复杂度 : 517
同位素原子数量 : 0
确定原子立构中心数量 : 2
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
拓扑分子极性表面积 : 52.6
分子量 : 374.5

伊万卡赛(870964-67-3)安全信息

储存条件： Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month

伊万卡赛(870964-67-3)推荐厂家更多厂家(19)

公司名称	手机号/电话	联系人	QQ	询单
上海维亦特生物科技有限公司	15317051735	赵静	2033721411	询单
深圳药缘研发中心有限公司	13421666688 0755-23284190	林总	1799695548	询单
武汉维斯尔曼生物工程有限公司	13667159345 027-83778876	王华	3369551489	询单
深圳菲斯生物科技有限公司	18925202235	周美娇	2850179284	询单
湖北扬信医药科技有限公司	13092795037 0714-3996388	熊磊	3003473323	询单
上海绩祥生物科技有限公司	13093077543	陆经理	3985448220	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
上海甄准生物科技有限公司	18217024652 021-68920155	张经理18217024652	3001084617	询单
北京索莱宝科技有限公司	17812059581 010-50973134	龚思雨	2748554845	询单
深圳振强生物技术有限公司	13670046396 86-755-66853366	颜经理	2851296953	询单

伊万卡赛(870964-67-3)合成路线

合成路线：1 步

1666124-29-3

870964-67-3

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Ethanol
1.2 Reagents: Citric acid

参考文献：

Isolation, synthesis, identification of new process-related impurities in evocalcet

Yan, Hongyi; et al, Journal of Pharmaceutical and Biomedical Analysis, 2022, 214,

合成路线：1 步

1666124-30-6

_73%

870964-67-3

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Ethanol , Water ; overnight, rt
1.2 Reagents: Citric acid Solvents: Chloroform , Water ; pH 7, cooled
1.3 Solvents: Ethanol ; 30 min, 50 - 60 °C; 20 min, reflux; reflux → rt; overnight, rt

参考文献：

Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism

Miyazaki, Hiroshi; et al, Bioorganic & Medicinal Chemistry Letters, 2018, 28(11), 2055-2060

合成路线：2 步

反应条件：

1.1 Reagents: Cesium carbonate Catalysts: Palladium diacetate , X-Phos Solvents: Toluene
1.2 Reagents: Hydrochloric acid Solvents: Water
2.1 Reagents: Sodium hydroxide Solvents: Ethanol
2.2 Reagents: Citric acid

参考文献：

Isolation, synthesis, identification of new process-related impurities in evocalcet

Yan, Hongyi; et al, Journal of Pharmaceutical and Biomedical Analysis, 2022, 214,

合成路线：2 步

870858-86-9

14062-25-0

870964-67-3

反应条件：

1.1 Reagents: Sodium tert-butoxide Catalysts: Tris(dibenzylideneacetone)dipalladium , 2-(Di-tert-butylphosphino)biphenyl Solvents: Toluene ; overnight, rt
2.1 Reagents: Sodium hydroxide Solvents: Ethanol , Water ; overnight, rt
2.2 Reagents: Citric acid Solvents: Chloroform , Water ; pH 7, cooled
2.3 Solvents: Ethanol ; 30 min, 50 - 60 °C; 20 min, reflux; reflux → rt; overnight, rt

参考文献：

Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism

Miyazaki, Hiroshi; et al, Bioorganic & Medicinal Chemistry Letters, 2018, 28(11), 2055-2060

合成路线：3 步

1039631-63-4

67-63-0

870964-67-3

反应条件：

1.1 Reagents: Acetyl chloride Solvents: Isopropanol
2.1 Reagents: Cesium carbonate Catalysts: Palladium diacetate , X-Phos Solvents: Toluene
2.2 Reagents: Hydrochloric acid Solvents: Water
3.1 Reagents: Sodium hydroxide Solvents: Ethanol
3.2 Reagents: Citric acid

参考文献：

Isolation, synthesis, identification of new process-related impurities in evocalcet

Yan, Hongyi; et al, Journal of Pharmaceutical and Biomedical Analysis, 2022, 214,

合成路线：3 步

870858-88-1

870964-67-3

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Chloroform , 1,4-Dioxane ; rt; overnight, rt
2.1 Reagents: Sodium tert-butoxide Catalysts: Tris(dibenzylideneacetone)dipalladium , 2-(Di-tert-butylphosphino)biphenyl Solvents: Toluene ; overnight, rt
3.1 Reagents: Sodium hydroxide Solvents: Ethanol , Water ; overnight, rt
3.2 Reagents: Citric acid Solvents: Chloroform , Water ; pH 7, cooled
3.3 Solvents: Ethanol ; 30 min, 50 - 60 °C; 20 min, reflux; reflux → rt; overnight, rt

参考文献：

Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism

Miyazaki, Hiroshi; et al, Bioorganic & Medicinal Chemistry Letters, 2018, 28(11), 2055-2060

合成路线：4 步

1092366-92-1

3886-70-2

870964-67-3

反应条件：

1.1 Reagents: Tripotassium phosphate Solvents: Acetonitrile
2.1 Reagents: Acetyl chloride Solvents: Isopropanol
3.1 Reagents: Cesium carbonate Catalysts: Palladium diacetate , X-Phos Solvents: Toluene
3.2 Reagents: Hydrochloric acid Solvents: Water
4.1 Reagents: Sodium hydroxide Solvents: Ethanol
4.2 Reagents: Citric acid

参考文献：

Isolation, synthesis, identification of new process-related impurities in evocalcet

Yan, Hongyi; et al, Journal of Pharmaceutical and Biomedical Analysis, 2022, 214,

合成路线：4 步

反应条件：

1.1 Reagents: Triethylamine Solvents: Dichloromethane ; -20 °C; 1 h, 5 °C
1.2 Solvents: Water
1.3 Reagents: Diisopropylethylamine Solvents: tert-Butanol ; overnight, 70 °C
2.1 Reagents: Hydrochloric acid Solvents: Chloroform , 1,4-Dioxane ; rt; overnight, rt
3.1 Reagents: Sodium tert-butoxide Catalysts: Tris(dibenzylideneacetone)dipalladium , 2-(Di-tert-butylphosphino)biphenyl Solvents: Toluene ; overnight, rt
4.1 Reagents: Sodium hydroxide Solvents: Ethanol , Water ; overnight, rt
4.2 Reagents: Citric acid Solvents: Chloroform , Water ; pH 7, cooled
4.3 Solvents: Ethanol ; 30 min, 50 - 60 °C; 20 min, reflux; reflux → rt; overnight, rt

参考文献：

Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism

Miyazaki, Hiroshi; et al, Bioorganic & Medicinal Chemistry Letters, 2018, 28(11), 2055-2060

合成路线：5 步

103057-44-9

3886-70-2

870964-67-3

反应条件：

1.1 Reagents: Trifluoromethanesulfonic acid , Diisopropylethylamine Solvents: Dichloromethane ; -20 °C; 15 min, -20 °C
1.2 Solvents: Dichloromethane ; -20 °C; overnight, rt
1.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
2.1 Reagents: Triethylamine Solvents: Dichloromethane ; -20 °C; 1 h, 5 °C
2.2 Solvents: Water
2.3 Reagents: Diisopropylethylamine Solvents: tert-Butanol ; overnight, 70 °C
3.1 Reagents: Hydrochloric acid Solvents: Chloroform , 1,4-Dioxane ; rt; overnight, rt
4.1 Reagents: Sodium tert-butoxide Catalysts: Tris(dibenzylideneacetone)dipalladium , 2-(Di-tert-butylphosphino)biphenyl Solvents: Toluene ; overnight, rt
5.1 Reagents: Sodium hydroxide Solvents: Ethanol , Water ; overnight, rt
5.2 Reagents: Citric acid Solvents: Chloroform , Water ; pH 7, cooled
5.3 Solvents: Ethanol ; 30 min, 50 - 60 °C; 20 min, reflux; reflux → rt; overnight, rt

参考文献：

Discovery of evocalcet, a next-generation calcium-sensing receptor agonist for the treatment of hyperparathyroidism

Miyazaki, Hiroshi; et al, Bioorganic & Medicinal Chemistry Letters, 2018, 28(11), 2055-2060

合成路线：5 步

109431-87-0

1694-92-4

870964-67-3

反应条件：

1.1 Reagents: Triethylamine , Trimethylammonium chloride Solvents: Dichloromethane
2.1 Reagents: Tripotassium phosphate Solvents: Acetonitrile
3.1 Reagents: Acetyl chloride Solvents: Isopropanol
4.1 Reagents: Cesium carbonate Catalysts: Palladium diacetate , X-Phos Solvents: Toluene
4.2 Reagents: Hydrochloric acid Solvents: Water
5.1 Reagents: Sodium hydroxide Solvents: Ethanol
5.2 Reagents: Citric acid

参考文献：

Isolation, synthesis, identification of new process-related impurities in evocalcet

Yan, Hongyi; et al, Journal of Pharmaceutical and Biomedical Analysis, 2022, 214,