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146939-27-7 分子结构
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5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one

ChemBase编号:131
分子式:C21H21ClN4OS
平均质量:412.93564
单一同位素质量:412.11245999
SMILES和InChIs

SMILES:
Clc1c(CCN2CCN(CC2)c2nsc3c2cccc3)cc2c(NC(=O)C2)c1
Canonical SMILES:
O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)c1nsc2c1cccc2
InChI:
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
InChIKey:
MVWVFYHBGMAFLY-UHFFFAOYSA-N

引用这个纪录

CBID:131 http://www.chembase.cn/molecule-131.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
5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one
IUPAC传统名
ziprasidone
商标名
Geodon
Zeldox
Geodon Oral
别名
Ziprasidone hydrochloride
Ziprasidone mesylate trihydrate
Ziprasidone
CAS号
146939-27-7
PubChem SID
46507627
160963594
PubChem CID
60854

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 DB00246 external link
PubChem 60854 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
Acid pKa 13.181678  质子受体
质子供体 LogD (pH = 5.5) 2.7102394 
LogD (pH = 7.4) 4.1316934  Log P 4.3040466 
摩尔折射率 116.7248 cm3 极化性 44.12495 Å3
极化表面积 48.47 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 4.64  LOG S -4.76 
溶解度 7.18e-03 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
3.8 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00246 external link
Item Information
Drug Groups approved
Description Ziprasidone (marketed as Geodon, Zeldox) was the fifth atypical antipsychotic to gain FDA approval (February 2001). Ziprasidone is Food and Drug Administration (FDA) approved for the treatment of schizophrenia, and the intramuscular injection form of ziprasidone is approved for acute agitation in schizophrenic patients. Ziprasidone has also received approval for acute treatment of mania associated with bipolar disorder. [Wikipedia]
Indication For the treatment of schizophrenia and related psychotic disorders.
Pharmacology Ziprasidone is a psychotropic agent belonging to the chemical class of benzisoxazole derivatives and is indicated for the treatment of schizophrenia. Ziprasidone is a selective monoaminergic antagonist with high affinity for the serotonin Type 2 (5HT2), dopamine Type 2 (D2), 1 and 2 adrenergic, and H1 histaminergic receptors. Ziprasidone acts as an antagonist at other receptors, but with lower potency. Antagonism at receptors other than dopamine and 5HT2 with similar receptor affinities may explain some of the other therapeutic and side effects of Ziprasidone. Ziprasidone's antagonism of muscarinic M1-5 receptors may explain its anticholinergic effects. Ziprasidone's antagonism of histamine H1 receptors may explain the somnolence observed with this drug. Ziprasidone's antagonism of adrenergic a1 receptors may explain the orthostatic hypotension observed with this drug. Ziprasidone functions as an antagonist at the Dopamine D2 , 5HT-2A , and 5HT-1D receptors, and as an agonist at the 5HT-1A receptor. Ziprasidone also inhibits synaptic reuptake of serotonin and norepinephrine.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption ~60%
Half Life 7 hours
Protein Binding 99%
Elimination Ziprasidone is extensively metabolized after oral administration with only a small amount excreted in the urine (<1%) or feces (<4%) as unchanged drug.
Approximately 20% of the dose is excreted in the urine, with approximately 66% being eliminated in the feces.
Distribution * 1.5 L/kg
Clearance * 7.5 mL/min/kg
References
Stahl SM, Shayegan DK: The psychopharmacology of ziprasidone: receptor-binding properties and real-world psychiatric practice. J Clin Psychiatry. 2003;64 Suppl 19:6-12. [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
  • Stahl SM, Shayegan DK: The psychopharmacology of ziprasidone: receptor-binding properties and real-world psychiatric practice. J Clin Psychiatry. 2003;64 Suppl 19:6-12. Pubmed
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专利

专利

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