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22345-47-7 分子结构
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1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

ChemBase编号:6411
分子式:C22H26N2O4
平均质量:382.45284
单一同位素质量:382.18925732
SMILES和InChIs

SMILES:
O(c1cc2C(CC)C(=NN=C(c2cc1OC)c1cc(OC)c(OC)cc1)C)C
Canonical SMILES:
CCC1C(=NN=C(c2c1cc(OC)c(c2)OC)c1ccc(c(c1)OC)OC)C
InChI:
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
InChIKey:
RUJBDQSFYCKFAA-UHFFFAOYSA-N

引用这个纪录

CBID:6411 http://www.chembase.cn/molecule-6411.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
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
IUPAC传统名
tofisopam
商标名
Emandaxin
Grandaxin
Seriel
别名
Tofizopam
Tofisopam
CAS号
22345-47-7
PubChem SID
160969718
PubChem CID
5502

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
DrugBank DB08811 external link
PubChem 5502 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) 3.8256044  LogD (pH = 7.4) 3.8256044 
Log P 3.8256044  摩尔折射率 109.0347 cm3
极化性 41.73672 Å3 极化表面积 61.64 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 4.29  LOG S -5.21 
溶解度 2.39e-03 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB08811 external link
Item Information
Drug Groups approved
Description Tofisopam (marketed under brand names Emandaxin and Grandaxin) is a 2,3-benzodiazepine drug which is a benzodiazepine derivative. In contrast to classical 1,4-benzodiazepines, the compound does not bind to the benzodiazepine binding site of the gamma-aminobutyric acid receptor and its psychopharmacological profile differs from such compounds. Although Tofisopam is not approved for sale in North America, it is approved for use in various countries worldwide, including parts of Europe. The D-enantiomer (dextofisopam) is currently in phase II trials in the U.S. for the treatment of irritable bowel syndrome.
Indication For the treatment of anxiety and alcohol withdrawal.
Pharmacology Like other benzodiazepines, tofisopam possesses anxiolytic properties but unlike other benzodiazepines it does not have anticonvulsant, sedative, skeletal muscle relaxant, motor skill-impairing or amnestic properties. While it may not be an anticonvulsant in and of itself, it has been shown to enhance the anticonvulsant action of classical 1,4-benzodiazepines such as diazepam (but not sodium valproate, carbamazepine, phenobarbital, or phenytoin).
Toxicity The onset of impairment of consciousness is relatively rapid in benzodiazepine poisoning. Onset is more rapid following larger doses and with agents of shorter duration of action. The most common and initial symptom is somnolence. This may progress to coma (Grade I or Grade II) following very large ingestions. Oral, rat LD50 is 825 mg/kg.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Half Life 6-8 hours
References
Rundfeldt C, Socala K, Wlaz P: The atypical anxiolytic drug, tofisopam, selectively blocks phosphodiesterase isoenzymes and is active in the mouse model of negative symptoms of psychosis. J Neural Transm. 2010 Nov;117(11):1319-25. Epub 2010 Oct 22. [Pubmed]
External Links
Wikipedia

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Rundfeldt C, Socala K, Wlaz P: The atypical anxiolytic drug, tofisopam, selectively blocks phosphodiesterase isoenzymes and is active in the mouse model of negative symptoms of psychosis. J Neural Transm. 2010 Nov;117(11):1319-25. Epub 2010 Oct 22. Pubmed
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专利

专利

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