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83366-66-9 分子结构
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1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase编号:1020
分子式:C25H32ClN5O2
平均质量:470.00688
单一同位素质量:469.22445297
SMILES和InChIs

SMILES:
Clc1cc(N2CCN(CC2)CCCn2nc(n(c2=O)CCOc2ccccc2)CC)ccc1
Canonical SMILES:
CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl
InChI:
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
InChIKey:
VRBKIVRKKCLPHA-UHFFFAOYSA-N

引用这个纪录

CBID:1020 http://www.chembase.cn/molecule-1020.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-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC传统名
nefazodone
商标名
Dutonin
Serzone
别名
Nefazodona [Spanish]
Nefazodone Hcl
Nefazodone Hydrochloride
Nefazodonum [Latin]
Nefazodone
CAS号
83366-66-9
PubChem SID
160964483
46508323
PubChem CID
4449
CHEBI ID
7494
ATC码
N06AX06
CHEMBL
623
Chemspider ID
4294
DrugBank ID
DB01149
KEGG ID
D08257
美国药典/FDA物质标识码
59H4FCV1TF
维基百科标题
Nefazodone
Medline Plus
a695005

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 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) 3.0591223  LogD (pH = 7.4) 4.4805546 
Log P 4.652968  摩尔折射率 132.376 cm3
极化性 50.688282 Å3 极化表面积 51.62 Å2
可自由旋转的化学键 10  里宾斯基五规则 true 
Log P 3.71  LOG S -3.83 
溶解度 6.98e-02 g/l 

分子性质

分子性质

理化性质 药理学性质 生物活性(PubChem)
疏水性(logP)
4.7 expand 查看数据来源
给药途径
Oral expand 查看数据来源
生物利用度
20% (variable) expand 查看数据来源
排泄
Urine (55%), Feces (20–30%) expand 查看数据来源
半衰期
2–4 hours expand 查看数据来源
代谢
Hepatic (active metabolites, including mCPP) expand 查看数据来源
蛋白结合率
>99% expand 查看数据来源
法定药品分级
Rx-only expand 查看数据来源
妊娠期药物分类
C expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01149 external link
Item Information
Drug Groups approved; withdrawn
Description Nefazodone hydrochloride (trade name Serzone) is an antidepressant drug marketed by Bristol-Myers Squibb. Its sale was discontinued in 2003 in some countries, due to the small possibility of hepatic (liver) injury, which could lead to the need for a liver transplant, or even death. The incidence of severe liver damage is approximately 1 in 250,000 to 300,000 patient-years. On May 20, 2004, Bristol-Myers Squibb discontinued the sale of Serzone in the United States. [Wikipedia]
Indication For the treatment of depression.
Pharmacology Nefazodone, an antidepressant synthetically derived phenylpiperazine, is used to treat major depression. Although it is structurally similar to trazodone, nefazodone has a mechanism of action different from other antidepressants and, hence, lacks the risk for major cardiovascular toxicity seen with tricyclics and insomnia and inhibition of REM sleep seen with the selective serotonin reuptake inhibitors.
Toxicity Cases of life-threatening hepatic failure have been reported in patients treated
with nefazodone.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Nefazodone is rapidly and completely absorbed. Its absolute bioavailability is low (about 20%).
Half Life 2-4 hours
Protein Binding Greater than 99% (in vitro, human plasma proteins).
Elimination Nefazodone is extensively metabolized after oral administration by n-dealkylation and aliphatic and aromatic hydroxylation, and less than 1% of administered nefazodone is excreted unchanged in urine.
Distribution * 0.22 to 0.87 L/kg
References
Davis R, Whittington R, Bryson HM: Nefazodone. A review of its pharmacology and clinical efficacy in the management of major depression. Drugs. 1997 Apr;53(4):608-36. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Davis R, Whittington R, Bryson HM: Nefazodone. A review of its pharmacology and clinical efficacy in the management of major depression. Drugs. 1997 Apr;53(4):608-36. Pubmed
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专利

专利

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