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16037-91-5 分子结构
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trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate

ChemBase编号:4413
分子式:C12H35Na3O26Sb2
平均质量:907.88001
单一同位素质量:905.91859408
SMILES和InChIs

SMILES:
C(O)C(O)C1O[Sb]2(OC(C1O2)C(=O)[O-])(O[Sb]12(OC(C(C(CO)O)O1)C(O2)C(=O)[O-])[O-])O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O
Canonical SMILES:
OCC(C1O[Sb]2(OC1C(O2)C(=O)[O-])([O-])O[Sb]12(O)OC(C(O2)C(O1)C(=O)[O-])C(CO)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3
InChIKey:
YQDGWZZYGYKDLR-UHFFFAOYSA-K

引用这个纪录

CBID:4413 http://www.chembase.cn/molecule-4413.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
trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate
IUPAC传统名
tripotassium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate
商标名
Lenocta
Pentostam
Stibanate
Stibanose
Stibatin
Stibinol
Myostibin
别名
Sodium stibogluconate
CAS号
16037-91-5
PubChem SID
160967845
PubChem CID
16685683

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 DB05630 external link
PubChem 16685683 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem
Acid pKa 2.289914  质子受体 17 
质子供体 LogD (pH = 5.5) -9.043909 
LogD (pH = 7.4) -10.716197  Log P -3.4262 
摩尔折射率 96.2875 cm3 极化性 43.117653 Å3
极化表面积 269.08 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB05630 external link
Item Information
Drug Groups approved; investigational
Description Sodium stibogluconate is a medicine used to treat leishmaniasis and is only available for administration by injection. It belongs to the class of medicines known as the pentavalent antimonials. Sodium stibogluconate is sold in the UK as Pentostam (manufactured by GlaxoSmithKline). Widespread resistance has limited the utility of sodium stibogluconate, and in many parts of the world, amphotericin or miltefosine are used instead. It is also being investigated as an anti-tumor agent.
Indication For the treatment of various types of a protozoal infection called leishmaniasis, which may result from sandfly bites in tropical and temperate parts of the world. Also investigated for use/treatment in cancer/tumors (unspecified) and solid tumors.
Pharmacology The mode of action of sodium stibogluconate is not clearly understood. In vitro exposure of amastigotes to 500 mg pentavalent antimony/ml results in a greater than 50% decrease in parasite DNA, RNA protein and purine nucleoside triphosphate levels. It has been postulated that the reduction in ATP (adenosine triphosphate) and GTP (guanosine triphosphate) synthesis contributes to decreased macromolecular synthesis.
Toxicity The main symptoms of antimony overdosage are gastro-intestinal disturbances (nausea, vomiting and severe diarrhoea). Haemorrhagic nephritis and hepatitis may also occur.
Affected Organisms
Humans and other mammals
Protozoa
References
Murray HW, Berman JD, Davies CR, Saravia NG: Advances in leishmaniasis. Lancet. 2005 Oct 29-Nov 4;366(9496):1561-77. [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
  • Murray HW, Berman JD, Davies CR, Saravia NG: Advances in leishmaniasis. Lancet. 2005 Oct 29-Nov 4;366(9496):1561-77. Pubmed
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专利

专利

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