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104632-28-2 分子结构
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(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

ChemBase编号:296
分子式:C10H17N3S
平均质量:211.32708
单一同位素质量:211.11431856
SMILES和InChIs

SMILES:
s1c2C[C@H](NCCC)CCc2nc1N
Canonical SMILES:
CCCN[C@@H]1CCc2c(C1)sc(n2)N
InChI:
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1
InChIKey:
FASDKYOPVNHBLU-SSDOTTSWSA-N

引用这个纪录

CBID:296 http://www.chembase.cn/molecule-296.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
(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
IUPAC传统名
mirapex
商标名
Mirapex
别名
(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Dexpramipexole
Furfuryl Acetate
Pramipexol [Spanish]
Pramipexole 2HCl Monohydrate
Pramipexole hydrochloride
Pramipexolum [Latin]
Pramipexol
pramipexole
Pramipexole
(R)-4,5,6,7-Tetrahydro-N6-propyl-2,6-benzothiazolediamine Dihydrochloride
R-(+)-Pramipexole Dihydrochloride
Dexpramipexole Dihydrochloride
(R)-Pramipexole Dihydrochloride
CAS号
104632-28-2
104632-26-0
MDL号
MFCD09033169
PubChem SID
160963759
PubChem CID
59868
Chemspider ID
54002
维基百科标题
Dexpramipexole

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 17.661047  质子受体
质子供体 LogD (pH = 5.5) -1.5217185 
LogD (pH = 7.4) -0.98125774  Log P 1.7642827 
摩尔折射率 59.7672 cm3 极化性 22.761166 Å3
极化表面积 50.94 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.18  LOG S -3.18 
溶解度 1.40e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
0.14 mg/mL [Predicted by ALOGPS] expand 查看数据来源
DMSO expand 查看数据来源
Methanol expand 查看数据来源
外观
White to Off-White Solid expand 查看数据来源
熔点
270-272°C (dec.) expand 查看数据来源
疏水性(logP)
0.4 expand 查看数据来源
1.168 expand 查看数据来源
保存条件
-20°C Freezer, Under Inert Atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
纯度
95% expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank -  DB00413 external link
Item Information
Drug Groups approved; investigational
Description Pramipexole is a medication indicated for treating Parkinson's disease and restless legs syndrome (RLS). It is also sometimes used off-label as a treatment for cluster headache or to counteract the problems with low libido experienced by some users of SSRI antidepressant drugs. Pramipexole has shown robust effects on pilot studies in bipolar disorder. Pramipexole is classified as a non-ergoline dopamine agonist.
Indication For the treatment of signs and symptoms of idiopathic Parkinson's disease
Pharmacology Pramipexole is a nonergot dopamine agonist with high relative in vitro specificity and full intrinsic activity at the D2 subfamily of dopamine receptors, binding with higher affinity to D3 than to D2 or D4 receptor subtypes. The relevance of D3 receptor binding in Parkinson's disease is unknown. The precise mechanism of action of Pramipexole as a treatment for Parkinson's disease is unknown, although it is believed to be related to its ability to stimulate dopamine receptors in the striatum. This conclusion is supported by electrophysiologic studies in animals that have demonstrated that Pramipexole influences striatal neuronal firing rates via activation of dopamine receptors in the striatum and the substantia nigra, the site of neurons that send projections to the striatum.
Affected Organisms
Humans and other mammals
Biotransformation No metabolites have been identified in plasma or urine.
Absorption Rapid. Absolute bioavailability is greater than 90%, indicating that pramipexole is well absorbed and undergoes little presystemic metabolism. Food does not affect the extent of absorption.
Half Life 8 hours
Protein Binding About 15% bound to plasma proteins.
Elimination Urinary excretion is the major route of pramipexole elimination, with 90% of a pramipexole dose recovered in urine, almost all as unchanged drug. Nonrenal routes may contribute to a small extent to pramipexole elimination, although no metabolites have been identified in plasma or urine.
Distribution * 500 L
Clearance * renal cl=400 mL/min
References
Mierau J, Schneider FJ, Ensinger HA, Chio CL, Lajiness ME, Huff RM: Pramipexole binding and activation of cloned and expressed dopamine D2, D3 and D4 receptors. Eur J Pharmacol. 1995 Jun 23;290(1):29-36. [Pubmed]
External Links
Wikipedia
RxList
PDRhealth
Drugs.com
Toronto Research Chemicals -  P700745 external link
The opposite enantiomer of Pramipexole (P700755), a dopamine-D2-receptor agonist. Dexpramipexole is a low-molecular-weight, water-soluble, orally bioavailable, renally excreted compound with linear pharmacokinetics.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Mierau J, Schneider FJ, Ensinger HA, Chio CL, Lajiness ME, Huff RM: Pramipexole binding and activation of cloned and expressed dopamine D2, D3 and D4 receptors. Eur J Pharmacol. 1995 Jun 23;290(1):29-36. Pubmed
  • Mierau, J., et al.: J. Med. Chem., 30, 494 (1987)
  • Schilling, J.C., et al.: Clin. Pharmacol. Ther., 51, 541 (1987)
  • Kieburtz, K., et al.: J. Am. Med. Assoc., 278, 125 (1997)
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专利

专利

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