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21102-95-4 分子结构
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8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione dihydrochloride

ChemBase编号:73169
分子式:C22H33Cl2N3O3
平均质量:458.42172
单一同位素质量:457.18989729
SMILES和InChIs

SMILES:
c1ccc(c(c1)N1CCN(CC1)CCN1C(=O)CC2(CC1=O)CCCC2)OC.Cl.Cl
Canonical SMILES:
COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(CC1=O)CCCC2.Cl.Cl
InChI:
InChI=1S/C22H31N3O3.2ClH/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22;;/h2-3,6-7H,4-5,8-17H2,1H3;2*1H
InChIKey:
NIBOMXUDFLRHRV-UHFFFAOYSA-N

引用这个纪录

CBID:73169 http://www.chembase.cn/molecule-73169.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione dihydrochloride
IUPAC传统名
8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione dihydrochloride
别名
BMY 7378
8-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-8-azaspiro[4.5]decane-7,9-dione dihydrochloride
BMY 7378 dihydrochloride
CAS号
21102-95-4
MDL号
MFCD00153771
PubChem SID
162038089
24278080
PubChem CID
210172

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 210172 external link

理论计算性质

理论计算性质

JChem
质子受体 质子供体
LogD (pH = 5.5) 0.82255316  LogD (pH = 7.4) 2.1539173 
Log P 2.286464  摩尔折射率 109.2335 cm3
极化性 42.234776 Å3 极化表面积 53.09 Å2
可自由旋转的化学键 里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
H2O: >5 mg/mL expand 查看数据来源
外观
white solid expand 查看数据来源
保存条件
-20°C expand 查看数据来源
RTECS编号
GY3996000 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
作用靶点
Serotonin receptor expand 查看数据来源
相关基因信息
human ... ADRA1D(146), HTR1A(3350) expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
成盐信息
dihydrochloride expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
Selleck Chemicals -  S2691 external link
Biological Activity
Description BMY 7378 is a multiple inhibitors of α2C-adrenoceptor and α1D-adrenoceptor with pKi of 6.54 and 8.2, respectively.
Targets

α2C-adrenoceptor

α1D-adrenoceptor

IC50

6.54 (pKi) [1]

8.2 (pKi) [2]

In Vitro BMY 7378 shows 10-fold selectivity for α2C-adrenoceptors over other α2-adrenoceptors with pKi of 6.54. [1] BMY 7378 is selective for the α1D-adrenoceptor subtype (PKi: hamster α1b-adrenoceptor 6.2, human α1b-adrenoceptor 7.2; bovine α1c-adrenoceptor 6.1, human α1c-adrenoceptor 6.6; rat α1d-adrenoceptor 8.2, human α1d-adrenoceptor 9.4 [2] BMY 7378 at concentration of 1 nM to 30 nM elicits inhibitory effects in a concentration-dependent manner in the rat dorsal raphe nucleus. [3]
In Vivo BMY 7378 (pA2 of 8.67) is approximately 100 times more potent than yohimbine (pA2 of 6.62) against contractions to noradrenaline in rat aorta. BMY 7378 (pA2 of 6.48) is approximately 10 times less potent than yohimbine (pA2 of 7.56) at antagonizing the contractile response to noradrenaline in human saphenous vein (α2C-adrenoceptor).[1] BMY 7378 dose dependently (0.25-5 mg/kg s.c.) reduces the undetectable levels forepaw treading and head weaving induced by 8-OH-DPAT (0.75 mg/kg s.c.) in rats. BMY 7378 causes a marked and dose-dependent (0.01-1.0 mg/kg s.c.) decrease of 5-HT release in ventral hippocampus of the anaesthetized rat as detected by brain microdialysis in rats. [4]
Clinical Trials
Features
Combination Therapy
Description

BMY 7378 inhibits 5-HT release induced by 8-OH-DPAT, but this effect is attenuated by pretreatment with the 5-HT1 receptor/beta-adrenoceptor antagonist pindolol (8 mg/kg s.c.), while the effect is not alter by pretreatment with a combination of the beta 1- and beta 2-adrenoceptor antagonists metoprolol (4 mg/kg s.c.) and ICI 118 551 (4 mg/kg s.c.). [4]

References
[1] Cleary L, et al. Auton Autacoid Pharmacol, 2005, 25(4), 135-141.
[2] Goetz AS, et al. Eur J Pharmacol, 1995, 272(2-3), R5-6.
[3] Greuel JM, et al. Eur J Pharmacol, 1992, 211(2), 211-219.
[4] Sharp T, et al. Eur J Pharmacol, 1990, 176(3), 331-40.
Sigma Aldrich -  B134 external link
Biochem/physiol Actions
BMY 7378 dihydrochloride is a partial 5-HT1A serotonin receptor agonist and selective α1D-adrenoceptor antagonist.
Legal Information
Manufactured and sold with the permission of Bristol Myers Squibb Corporation.

参考文献

参考文献

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专利

专利

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