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57808-66-9 分子结构
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5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase编号:1055
分子式:C22H24ClN5O2
平均质量:425.91126
单一同位素质量:425.16185271
SMILES和InChIs

SMILES:
Clc1cc2[nH]c(=O)n(C3CCN(CC3)CCCn3c4c([nH]c3=O)cccc4)c2cc1
Canonical SMILES:
Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
InChIKey:
FGXWKSZFVQUSTL-UHFFFAOYSA-N

引用这个纪录

CBID:1055 http://www.chembase.cn/molecule-1055.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-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC传统名
motilium
商标名
Motilium
Nauzelin
Lopac-D-122
别名
Domperidone
Motilium
Motillium
Motinorm
Costi
5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
4-(5-Chloro-2-oxo-1-benzimidazolinyl)-1-[3-(2-oxobenzimidazolinyl)propyl]piperidine
Domperidone
CAS号
57808-66-9
EC号
260-968-7
MDL号
MFCD00069256
PubChem SID
24277911
160964518
46508314
PubChem CID
3151
CHEBI ID
31515
ATC码
QP51AX24
A03FA03
CHEMBL
219916
Chemspider ID
3039
DrugBank ID
DB01184
IUPHAR配体索引
965
KEGG ID
D01745
美国药典/FDA物质标识码
5587267Z69
维基百科标题
Domperidone

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 12.524702  质子受体
质子供体 LogD (pH = 5.5) 1.3633938 
LogD (pH = 7.4) 2.746269  Log P 2.900103 
摩尔折射率 119.3737 cm3 极化性 44.200592 Å3
极化表面积 67.92 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.7  LOG S -3.66 
溶解度 9.25e-02 g/l 

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
0.1 M HCl: soluble expand 查看数据来源
0.1 M NaOH: slightly soluble expand 查看数据来源
0.986 mg/L expand 查看数据来源
DMSO: >10 mg/mL expand 查看数据来源
H2O: insoluble expand 查看数据来源
外观
white powder expand 查看数据来源
疏水性(logP)
2.4 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
DE2275900 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
II expand 查看数据来源
澳大利亚Hazchem
2XE expand 查看数据来源
危险公开号
63-62 expand 查看数据来源
R:25 expand 查看数据来源
安全公开号
26-36 expand 查看数据来源
S:28-36/37/39-45-53 expand 查看数据来源
欧盟危险货物分类
T2 expand 查看数据来源
欧盟危险识别号(EUHIN)
6.1B expand 查看数据来源
美国ERG指导号
154 expand 查看数据来源
GHS危险品标识
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H361 expand 查看数据来源
GHS警示性声明
P281 expand 查看数据来源
个人保护装置
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
给药途径
Oral, intravenous, rectal expand 查看数据来源
生物利用度
High expand 查看数据来源
排泄
Breast milk, renal expand 查看数据来源
半衰期
7 hours expand 查看数据来源
代谢
Hepatic and intestinal (first-pass) expand 查看数据来源
蛋白结合率
91–93% expand 查看数据来源
法定药品分级
Not approved for use or sale: US; prescription medicine (POM): India, Australia, Canada, Israel; Over the Counter (OTC): UK (Pharmacy only), Belgium, Egypt, Ireland, Italy, Japan, Netherlands, South Africa, Switzerland, China, Russia, Slovakia, Thailand, Malta, South Korea, and Romania expand 查看数据来源
妊娠期药物分类
Not classified (US) expand 查看数据来源
相关基因信息
human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816), KCNH2(3757)rat ... Drd1a(24316), Drd2(24318), Drd3(29238), Htr3a(79246) expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
成盐信息
Free Base 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 Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank -  DB01184 external link
Item Information
Drug Groups approved
Description A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms. [PubChem]
Indication For management of dyspepsia, heartburn, epigastric pain, nausea, and vomiting.
Pharmacology Domperidone is a specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms.
Toxicity Side effects include galactorrhea, gynecomastia, or menstrual irregularities.
Affected Organisms
Humans and other mammals
Absorption Fast
Half Life 7 hours
Protein Binding 91%-93%
References
Silvers D, Kipnes M, Broadstone V, Patterson D, Quigley EM, McCallum R, Leidy NK, Farup C, Liu Y, Joslyn A: Domperidone in the management of symptoms of diabetic gastroparesis: efficacy, tolerability, and quality-of-life outcomes in a multicenter controlled trial. DOM-USA-5 Study Group. Clin Ther. 1998 May-Jun;20(3):438-53. [Pubmed]
External Links
Wikipedia
Selleck Chemicals -  S2461 external link
Research Area: Metabolic Disease
Biological Activity:
Domperidone(Motilium) is a dopamine blocker and an antidopaminergic reagent. It blocks the action of. It has strong affinities for the D2 and D3 dopamine receptors, which are found in the chemoreceptor trigger zone, located just outside the blood brain barrier, which - among others - regulates nausea and vomiting (area postrema on the floor of the fourth ventricle and rhomboid fossa). [1]References on Domperidone (Motilium)[1] http://en.wikipedia.org/wiki/Domperidone, ,
Sigma Aldrich -  D122 external link
Biochem/physiol Actions
Peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Silvers D, Kipnes M, Broadstone V, Patterson D, Quigley EM, McCallum R, Leidy NK, Farup C, Liu Y, Joslyn A: Domperidone in the management of symptoms of diabetic gastroparesis: efficacy, tolerability, and quality-of-life outcomes in a multicenter controlled trial. DOM-USA-5 Study Group. Clin Ther. 1998 May-Jun;20(3):438-53. Pubmed
  • http://en.wikipedia.org/wiki/Domperidone
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专利

专利

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