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102625-70-7 分子结构
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6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

ChemBase编号:98
分子式:C16H15F2N3O4S
平均质量:383.3698064
单一同位素质量:383.07513342
SMILES和InChIs

SMILES:
S(=O)(c1[nH]c2c(n1)ccc(OC(F)F)c2)Cc1nccc(OC)c1OC
Canonical SMILES:
COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)cc(cc2)OC(F)F
InChI:
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey:
IQPSEEYGBUAQFF-UHFFFAOYSA-N

引用这个纪录

CBID:98 http://www.chembase.cn/molecule-98.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
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
IUPAC传统名
5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole
商标名
Pantoloc
Protonix
Protonix I.V.
Protonix IV
Pantopan
Protium
Pantozol
Pantor
Astropan
别名
Pantoprazol [INN-Spanish]
Pantoprazole Na
Pantoprazole Sodium
Pantoprazolum [INN-Latin]
Pantoprozole
Pantoprazole
CAS号
102625-70-7
PubChem SID
160963561
46504622
PubChem CID
4679

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 DB00213 external link
PubChem 4679 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 9.152253  质子受体
质子供体 LogD (pH = 5.5) 2.170947 
LogD (pH = 7.4) 2.169018  Log P 2.1757534 
摩尔折射率 90.052 cm3 极化性 35.872173 Å3
极化表面积 86.33 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.11  LOG S -2.89 
溶解度 4.95e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Freely soluble in water. expand 查看数据来源
疏水性(logP)
0.5 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00213 external link
Item Information
Drug Groups approved
Description Pantoprazole is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease.
Indication Short-term (up to 16 weeks) treatment of erosive esophagitis.
Pharmacology Pantoprazole is a substituted benzimidazole indicated for the short-term treatment (up to 16 weeks) in the healing and symptomatic relief of erosive esophagitis. Pantoprazole is a proton pump inhibitor (PPI) that suppresses the final step in gastric acid production.
Toxicity Single intravenous doses of pantoprazole at 378, 230, and 266 mg/kg (38, 46, and 177 times the recommended human dose based on body surface area) were lethal to mice, rats and dogs, respectively. The symptoms of toxicity included hypoactivity, ataxia, hunched sitting, limb-splay, lateral position, segregation, absence of ear reflex, and tremor. There is limited experience regarding cases of human overdosage, and treatment should be symptomatic and supportive.
Affected Organisms
Humans and other mammals
Biotransformation Pantoprazole is extensively metabolized in the liver through the cytochrome P450 (CYP) system. The main metabolic pathway is demethylation, by CYP2C19, with subsequent sulfation; other metabolic pathways include oxidation by CYP3A4. There is no evidence that any of the pantoprazole metabolites have significant pharmacologic activity.
Absorption Pantoprazole is well absorbed. It undergoes little first-pass metabolism resulting in an absolute bioavailability of approximately 77%.
Half Life 1 hour
Protein Binding 98%
Elimination After administration of a single intravenous dose of 14C-labeled pantoprazole to healthy, normal metabolizer subjects, approximately 71% of the dose was excreted in the urine with 18% excreted in the feces through biliary excretion.
Distribution * 11.0 to 23.6 L
Clearance * 7.6-14.0 L/h
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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