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40034-42-2 分子结构
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1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid

ChemBase编号:696
分子式:C17H14N2O3
平均质量:294.30466
单一同位素质量:294.10044232
SMILES和InChIs

SMILES:
O=c1c2c(n(CC)cc1C(=O)O)cc(cc2)c1ccncc1
Canonical SMILES:
CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1
InChI:
InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
InChIKey:
XBPZXDSZHPDXQU-UHFFFAOYSA-N

引用这个纪录

CBID:696 http://www.chembase.cn/molecule-696.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
1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid
IUPAC传统名
rosoxacin
商标名
Eracine
Eradacil
Eradacin
Roxadyl
Winuron
别名
ROS
Rosoxacino [INN-Spanish]
Rosoxacine [INN-French]
Acrosoxacin
Rosoxacin
CAS号
40034-42-2
PubChem SID
46508469
160964159
PubChem CID
287180

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 DB00817 external link
PubChem 287180 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 6.1820016  质子受体
质子供体 LogD (pH = 5.5) 1.9825406 
LogD (pH = 7.4) 0.8942017  Log P 1.899295 
摩尔折射率 83.0557 cm3 极化性 32.14734 Å3
极化表面积 70.5 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.85  LOG S -3.46 
溶解度 1.02e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
0.0209 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] expand 查看数据来源
疏水性(logP)
3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00817 external link
Item Information
Drug Groups approved
Description Rosoxacin is a quinolone derivative antibiotic for the treatment of bacterial infection of respiratory tract, urinary tract, GI, CNS and immuno compromised patients. Rosoxacin is known to be effective against penicillin resistant strains and is a single dose orally administered drug, which avoids all complications of parenteral administration seen with penicillin, especially anaphylactic shock.
Indication For the treatment of bacterial infection of respiratory tract, urinary tract, GI, CNS and immuno compromised patients.
Pharmacology Rosoxacin is a nonfluorinated quinolone antibiotic. Its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase, which allows the untwisting required to replicate one DNA double helix into two. Rosoxacin is a broad-spectrum antibiotic that is active against both Gram-positive and Gram-negative bacteria.
Affected Organisms
Enteric bacteria and other eubacteria

参考文献

参考文献

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专利

专利

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