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500-92-5 分子结构
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(E)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methenimidamide

ChemBase编号:1002
分子式:C11H16ClN5
平均质量:253.73124
单一同位素质量:253.10942322
SMILES和InChIs

SMILES:
Clc1ccc(N/C(=N/C(=N/C(C)C)/N)/N)cc1
Canonical SMILES:
CC(/N=C(/N=C(/Nc1ccc(cc1)Cl)\N)\N)C
InChI:
InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
InChIKey:
SSOLNOMRVKKSON-UHFFFAOYSA-N

引用这个纪录

CBID:1002 http://www.chembase.cn/molecule-1002.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
(E)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methenimidamide
IUPAC传统名
@proguanil
商标名
Chloroguanide
Paludrine
别名
Proguanil
CAS号
500-92-5
PubChem SID
160964465
46506228
PubChem CID
6178111

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 DB01131 external link
PubChem 6178111 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 19.768597  质子受体
质子供体 LogD (pH = 5.5) -0.40485996 
LogD (pH = 7.4) -0.2698867  Log P 1.8874302 
摩尔折射率 71.0676 cm3 极化性 26.265776 Å3
极化表面积 88.79 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.9  LOG S -2.95 
溶解度 2.86e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
156 mg/L expand 查看数据来源
疏水性(logP)
1.8 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01131 external link
Item Information
Drug Groups approved
Description Proguanil is a prophylactic antimalarial drug, which works by stopping the malaria parasite, Plasmodium falciparum and Plasmodium vivax, from reproducing once it is in the red blood cells. It does this by inhibiting the enzyme, dihydrofolate reductase, which is involved in the reproduction of the parasite.
Indication For the causal prevention and suppression of malaria caused by susceptible strains of P. falciparum and other species of Plasmodium found in some geographical areas of the world.
Pharmacology Proguanil is a biguanide derivative that is converted to an active metabolite called cycloguanil. It exerts its antimalarial action by inhibiting parasitic dihydrofolate reductase enzyme. It has causal prophylactic and suppressive activity against P. falciparum and cures the acute infection. It is also effective in suppressing the clinical attacks of vivax malaria. However it is slower compared to 4-aminoquinolines.
Affected Organisms
Plasmodium
Biotransformation Variably metabolized in the liver by cytochrome P450 isoenzymes to the active triazine metabolite, cycloguanil. This variable metabolism of proguanil may have profound clinical importance in poor metabolizers such as the Asian and African populations at risk for malaria infection. Prophylaxis with proguanil may not be effective in these persons because they may not achieve adequate therapeutic levels of the active compound, cycloguanil, even after multiple doses.
Absorption Rapidly and well absorbed in humans following oral doses ranging from 50 to 500 mg.
Half Life Approximately 20 hours
Protein Binding Approximately 75%
External Links
Wikipedia
Drugs.com

参考文献

参考文献

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专利

专利

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