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37106-97-1 分子结构
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4-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid

ChemBase编号:404
分子式:C23H20N2O5
平均质量:404.4153
单一同位素质量:404.13722175
SMILES和InChIs

SMILES:
O=C(Nc1ccc(cc1)C(=O)O)C(NC(=O)c1ccccc1)Cc1ccc(O)cc1
Canonical SMILES:
O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)
InChIKey:
SPPTWHFVYKCNNK-UHFFFAOYSA-N

引用这个纪录

CBID:404 http://www.chembase.cn/molecule-404.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
4-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid
IUPAC传统名
bentiromide
商标名
Chymex
别名
Bentiromide [USAN:BAN:INN:JAN]
Bentiromido [INN-Spanish]
Bentiromidum [INN-Latin]
BTPABA
PFD
PFT
Bentiromide
CAS号
37106-97-1
PubChem SID
160963867
PubChem CID
2329

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 DB00522 external link
PubChem 2329 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 4.157471  质子受体
质子供体 LogD (pH = 5.5) 2.1798987 
LogD (pH = 7.4) 0.47363257  Log P 3.5389557 
摩尔折射率 112.745 cm3 极化性 42.013195 Å3
极化表面积 115.73 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.99  LOG S -4.99 
溶解度 4.12e-03 g/l 

分子性质

分子性质

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

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00522 external link
Item Information
Drug Groups approved
Description Bentiromide is a peptide used as a screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy. It is given by mouth as a noninvasive test. The amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. Headache and gastrointestinal disturbances have been reported in patients taking bentiromide. Bentiromide is not available in the U.S. or Canada (It was withdrawn in the US in October 1996).
Indication Used as a screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy.
Pharmacology Bentiromide is a peptide used as a screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy. It is given by mouth as a noninvasive test. The amount of p-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. Headache and gastrointestinal disturbances have been reported in patients taking bentiromide. Bentiromide is not available in the U.S. or Canada.
Toxicity Symptoms of overdose include shortness of breath and troubled breathing.
Affected Organisms
Humans and other mammals
Biotransformation Primarily hepatic. Enzymatic activity capable of hydrolyzing bentiromide has also been found in normal small intestine.
References
Toskes PP: The bentiromide test for pancreatic exocrine insufficiency. Pharmacotherapy. 1984 Mar-Apr;4(2):74-80. [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
  • Toskes PP: The bentiromide test for pancreatic exocrine insufficiency. Pharmacotherapy. 1984 Mar-Apr;4(2):74-80. Pubmed
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专利

专利

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互联网资源

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