您当前所在的位置:首页 > 产品中心 > 产品详细信息
82009-34-5 分子结构
点击图片或这里关闭

(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid

ChemBase编号:1374
分子式:C16H26N2O5S
平均质量:358.45304
单一同位素质量:358.15624294
SMILES和InChIs

SMILES:
[C@H]1(C(C1)(C)C)C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O
Canonical SMILES:
OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)\NC(=O)[C@H]1CC1(C)C)N
InChI:
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
InChIKey:
DHSUYTOATWAVLW-WFVMDLQDSA-N

引用这个纪录

CBID:1374 http://www.chembase.cn/molecule-1374.html

Collapse All Expand All

名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid
IUPAC传统名
cilastatina
别名
Cilastatin
CAS号
82009-34-5
PubChem SID
46505611
160964834
PubChem CID
6435415

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 DB01597 external link
PubChem 6435415 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 2.5319705  质子受体
质子供体 LogD (pH = 5.5) -2.295944 
LogD (pH = 7.4) -4.05599  Log P -1.259092 
摩尔折射率 92.8507 cm3 极化性 36.12875 Å3
极化表面积 129.72 Å2 可自由旋转的化学键 11 
里宾斯基五规则 true 
Log P -0.29  LOG S -3.55 
溶解度 1.00e-01 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01597 external link
Item Information
Drug Groups approved
Description A renal dehydropeptidase-I and leukotriene D4 dipeptidase inhibitor. Since the antibiotic, imipenem, is hydrolyzed by dehydropeptidase-I, which resides in the brush border of the renal tubule, cilastatin is administered with imipenem to increase its effectiveness. The drug also inhibits the metabolism of leukotriene D4 to leukotriene E4. [PubChem]
Indication Combined intravenously with imipenem in order to protect it from dehydropeptidase and prolong its antibacterial effect.
Pharmacology Cilastatin is a chemical compound which inhibits the human enzyme dehydropeptidase. Dehydropeptidase is found in the kidney and is responsible for degrading the antibiotic imipenem. Cilastatin is therefore combined intravenously with imipenem in order to protect it from dehydropeptidase and prolong its antibacterial effect. However, cilastatin in and of itself does not have any antibacterial activity.
Affected Organisms
Humans and other mammals
References
Keynan S, Hooper NM, Felici A, Amicosante G, Turner AJ: The renal membrane dipeptidase (dehydropeptidase I) inhibitor, cilastatin, inhibits the bacterial metallo-beta-lactamase enzyme CphA. Antimicrob Agents Chemother. 1995 Jul;39(7):1629-31. [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
  • Keynan S, Hooper NM, Felici A, Amicosante G, Turner AJ: The renal membrane dipeptidase (dehydropeptidase I) inhibitor, cilastatin, inhibits the bacterial metallo-beta-lactamase enzyme CphA. Antimicrob Agents Chemother. 1995 Jul;39(7):1629-31. Pubmed
正在搜索,请耐心等待...(如果遇到网页错误或者长时间没有结果,请刷新页面[F5])

专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

百度图标百度 google iconGoogle