839712-15-1 ((Desmethyl cariprazine)

快速询单

结构式：

Desmethyl cariprazineMOL文件

CAS号：

839712-15-1

英文名称：

Desmethyl cariprazine

分子式：

C₂₀H₃₀Cl₂N₄O

分子量：

413.384402751923

简介：

Desmethyl cariprazine 是 Cariprazine 的活性代谢产物。Cariprazine，是抗精神病有效剂候选活性分子，结合 D3, D2 和 5-HT1A 的 Ki 为 0.085 nM，0.49 nM，2.6 nM。

API：

Cariprazine

Desmethyl cariprazine(839712-15-1)名称与标识符

名称

英文别名：

Desmethyl cariprazine;286RCD7025;Urea, N-(trans-4-(2-(4-(2,3-dichlorophenyl)-1-piperazinyl)ethyl)cyclohexyl)-N'-methyl-;Dcar;1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methylurea;Q27254272;N-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N′-methylurea (ACI);SCHEMBL3406923;DA-72685;HY-100656;CS-0019895;MS-27144;SCHEMBL3406924;N-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N'-methyl Urea;839712-15-1;G17868;AKOS040741624;UNII-286RCD7025;

标识符

InChIKey：

WMQLLTKSISGWHQ-UHFFFAOYSA-N

Inchi：

1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)

SMILES：

ClC1C(=CC=CC=1N1CCN(CC1)CCC1CCC(CC1)NC(NC)=O)Cl

Desmethyl cariprazine(839712-15-1)物化性质

计算特性

精确分子量 : 412.1796670g/mol
氢键供体数量 : 2
氢键受体数量 : 3
可旋转化学键数量 : 5
同位素质量 : 412.1796670g/mol
重原子数量 : 27
复杂度 : 465
同位素原子数量 : 0
确定原子立构中心数量 : 0
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） : 4.1
拓扑分子极性表面积 : 47.6

Desmethyl cariprazine(839712-15-1)推荐厂家更多厂家(9)

公司名称	手机号/电话	联系人	QQ	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
深圳振强生物技术有限公司	13670046396 86-755-66853366	颜经理	2851296953	询单
上海赛可锐生物科技有限公司	13003271654 021-58000709	赛可锐生物	3004122151	询单
MedChemExpress（MCE 中国）	13611715263 021-58955995	MCE生命科学试剂	2881321772	询单
南兴化工（江苏）有限公司	18651116180 0512-66387035	闵慧萍	3771156959	询单
四川维克奇生物科技有限公司	13348961525	杨洋	2851167780	询单
上海源溪生物科技有限公司	13564518121	李经理	1724405207	询单
领海科技（青岛）有限公司	18660263263 18660263263	朱	1970789530	询单

Desmethyl cariprazine(839712-15-1)合成路线

合成路线：1 步

791778-53-5

6452-47-7

_49%

839712-15-1

反应条件：

1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 5 min, rt; overnight, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water ; rt

参考文献：

Dopamine D3/D2 Receptor Ligands Based on Cariprazine for the Treatment of Psychostimulant Use Disorders That May Be Dual Diagnosed with Affective Disorders

Gogarnoiu, Emma S. ; et al, Journal of Medicinal Chemistry, 2023, 66(3), 1809-1834

合成路线：2 步

506427-91-4

839712-15-1

反应条件：

1.1 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ; 4 h, rt
1.2 Reagents: Sodium hydroxide Solvents: Water ; rt
2.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 5 min, rt; overnight, rt
2.2 Reagents: Sodium bicarbonate Solvents: Water ; rt

参考文献：

Dopamine D3/D2 Receptor Ligands Based on Cariprazine for the Treatment of Psychostimulant Use Disorders That May Be Dual Diagnosed with Affective Disorders

Gogarnoiu, Emma S. ; et al, Journal of Medicinal Chemistry, 2023, 66(3), 1809-1834

合成路线：3 步

215790-29-7

41202-77-1

839712-15-1

反应条件：

1.1 Reagents: Acetic acid Solvents: 1,2-Dichloroethane ; 30 min, rt
1.2 Reagents: Sodium triacetoxyborohydride ; overnight, rt
1.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
2.1 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ; 4 h, rt
2.2 Reagents: Sodium hydroxide Solvents: Water ; rt
3.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 5 min, rt; overnight, rt
3.2 Reagents: Sodium bicarbonate Solvents: Water ; rt

参考文献：

Dopamine D3/D2 Receptor Ligands Based on Cariprazine for the Treatment of Psychostimulant Use Disorders That May Be Dual Diagnosed with Affective Disorders

Gogarnoiu, Emma S. ; et al, Journal of Medicinal Chemistry, 2023, 66(3), 1809-1834

合成路线：4 步

917342-29-1

839712-15-1

反应条件：

1.1 Reagents: Dimethyl sulfoxide , Oxalyl chloride Solvents: Dichloromethane ; 5 min, -78 °C; 30 min, -78 °C
1.2 Solvents: Dichloromethane ; 10 min, -78 °C; 30 min, -78 °C
1.3 Reagents: Triethylamine ; 5 min, -78 °C; -78 °C → rt; 2 h, rt
1.4 Reagents: Hydrochloric acid Solvents: Water ; rt
2.1 Reagents: Acetic acid Solvents: 1,2-Dichloroethane ; 30 min, rt
2.2 Reagents: Sodium triacetoxyborohydride ; overnight, rt
2.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
3.1 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ; 4 h, rt
3.2 Reagents: Sodium hydroxide Solvents: Water ; rt
4.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 5 min, rt; overnight, rt
4.2 Reagents: Sodium bicarbonate Solvents: Water ; rt

参考文献：

Dopamine D3/D2 Receptor Ligands Based on Cariprazine for the Treatment of Psychostimulant Use Disorders That May Be Dual Diagnosed with Affective Disorders

Gogarnoiu, Emma S. ; et al, Journal of Medicinal Chemistry, 2023, 66(3), 1809-1834

合成路线：5 步

189153-10-4

839712-15-1

反应条件：

1.1 Reagents: (Dimethyl sulfide)trihydroboron Solvents: Tetrahydrofuran ; 5 min, 0 °C; 0 °C → rt; 15 h, rt; rt → 0 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water
2.1 Reagents: Dimethyl sulfoxide , Oxalyl chloride Solvents: Dichloromethane ; 5 min, -78 °C; 30 min, -78 °C
2.2 Solvents: Dichloromethane ; 10 min, -78 °C; 30 min, -78 °C
2.3 Reagents: Triethylamine ; 5 min, -78 °C; -78 °C → rt; 2 h, rt
2.4 Reagents: Hydrochloric acid Solvents: Water ; rt
3.1 Reagents: Acetic acid Solvents: 1,2-Dichloroethane ; 30 min, rt
3.2 Reagents: Sodium triacetoxyborohydride ; overnight, rt
3.3 Reagents: Sodium bicarbonate Solvents: Water ; rt
4.1 Reagents: Trifluoroacetic acid Solvents: Dichloromethane ; 4 h, rt
4.2 Reagents: Sodium hydroxide Solvents: Water ; rt
5.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane ; 5 min, rt; overnight, rt
5.2 Reagents: Sodium bicarbonate Solvents: Water ; rt

参考文献：

Dopamine D3/D2 Receptor Ligands Based on Cariprazine for the Treatment of Psychostimulant Use Disorders That May Be Dual Diagnosed with Affective Disorders

Gogarnoiu, Emma S. ; et al, Journal of Medicinal Chemistry, 2023, 66(3), 1809-1834