计算溶液所需的质量、体积或浓度。
| 活性类型 | Relation | Activity value | Units | Action Type | 期刊 | PubMed Id | doi | Assay Aladdin ID |
|---|
为什么选择此级别
，适用于对基线干扰要求严格的色谱和分析工作流程。
储存与运输
-20°C储存。超低温运输 。请查阅批次 COA 获取详细规格。
质量文档
SDS、COA、产品数据表及规格说明书均可下载。可通过批号查询获取批次 COA。
文献证明
在色谱分析、有机合成和交叉偶联反应领域已被 1 篇同行评审文献引用。
概述
Trovafloxacin is a broad-spectrum quinolone antibiotic with potent activity against Gram-positive , Gram-negative and anaerobic organisms . Trovafloxacin blocks the DNA gyrase and topoisomerase IV activity. Trovafloxacin is also a potent, selective and orally active pannexin 1 channel (PANX1) inhibitor with an IC 50 of 4 μM for PANX1 inward current. Trovafloxacin does not inhibit connexin 43 gap junction or PANX2. Trovafloxacin leads to dysregulated fragmentation of apoptotic cells by inhibiting PANX1
In Vitro
Trovafloxacin (20 µM; 24 hours; HepG2 cells) and tumor necrosis factor (TNF; 4 ng/mL) incubation induces apoptosis and increases leakage of lactate dehydrogenase (LDH) in HepG2 cells. Trovafloxacin (20 µM; 24 hours; HepG2 cells) and TNF (4 ng/mL) incubation increases expression of early NF-κB-related factors A20 and IκBα. Trovafloxacin prolongs TNF-induced activation of MAPKs and IKKα/β activation in HepG2. Trovafloxacin is a potent inhibitor of TO-PRO-3 uptake by apoptotic cells. Trovafloxacin also inhibits ATP release from apoptotic cells. Trovafloxacin does not inhibit caspase 3/7 activation, or caspase-mediated PANX1 cleavage during apoptosis. Trovafloxacin is equally active against both penicillin-susceptible and -resistant pneumococci, with MICs of 0.06-0.25 mg/mL reported for more than 700 isolates. The MICs of Trovafloxacin at which 90% of isolates are inhibited for 55 isolates of pneumococci is 0.125 μg/mL. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Apoptosis AnalysisCell Line: HepG2 cells Concentration: 20 µM Incubation Time: 24 hours Result: Showed a gradual increase of Annexin V-staining and an increased leakage of lactate dehydrogenase (LDH) at 24 h. RT-PCRCell Line: HepG2 cells Concentration: 20 µM Incubation Time: 24 hours Result: Caused a higher increase in the transcription of A20 and IκBα in HepG2 cells.
In Vivo
Trovafloxacin (150 mg/kg; oral administration; male C57BL/6 J mice) treatment disrupts TNF-induced p65 nuclear translocation. Trovafloxacin treatment increases expression of early NF-κB-related factors A20 and IκBα . Trovafloxacin, when administered in combination with lipopolysaccharide (LPS) or TNF to mice induces severe liver toxicity associated with vast apoptotic areas in the liver, increased serum levels of alanine amino transferases (ALT) and pro-inflammatory cytokines . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male C57BL/6 J mice (9-11-week-old) injected with recombinant murine TNF ion Dosage: 150 mg/kg Administration: Oral administration Result: Showed a greater number of cells with increased nuclear/cytoplasmic p65 ratio in liver.
Form:Solid
IC50& Target:Quinolone
规格
别名
曲伐沙星
英文别名
Trovafloxacin | WVPSKSLAZQPAKQ-CDMJZVDBSA-N | MFCD00871697 | 1,8-Naphthyridine-3-carboxylic acid, 7-(1.alpha.,5.alpha.,6.alpha.)-6-amino-3-azabicyclo3.1.0hex-3-yl-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo- | DB00685 | TROVAFLOXACIN [VANDF] | 7-[(1
英文名称
Trovafloxacin
生化机理
特罗沙星是一种广谱喹诺酮类抗生素，对革兰氏阳性、革兰氏阴性和厌氧菌具有强效活性。特罗沙星可阻断 DNA 回旋酶和拓扑异构酶 IV 的活性。特罗沙星也是一种强效的选择性或非选择性抗生素。
储存条件
-20°C储存
运输条件
超低温运输
名称和识别符
分子类型
小分子
IUPAC Name
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
INCHI
1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
InChi Key
WVPSKSLAZQPAKQ-SOSAQKQKSA-N
Smiles
C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
Isomeric SMILES
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
PubChem CID
分子量
416.4
技术文档
高级数据
系统学分类
分类树（Taxonomy Tree）
| 界（kingdom) | 有机化合物 |
|---|---|
| 超类（Superclass) | 有机杂环化合物 |
| 类（Class) | 二氮杂萘 |
| 亚类（Subclass） | 萘啶类 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | 萘啶羧酸及其衍生物 |
| 其他上位类（Alternative Parents） | 氟喹诺酮类药物 吡啶羧酸 二烷基芳胺 氨基哌啶类 氨基吡啶及其衍生物 氟苯类 芳基氟化物 咪唑内酰胺类 乙烯基酰胺 吡咯烷 杂芳族化合物 氨基酸 一元羧酸及其衍生物 氮杂环化合物 羧酸 碳氢化合物衍生物 单烷基胺 有机氧化物 有机氟化物 有机氧化合物 有机光子化合物 |
| 分子骨架（Molecular Framework) | 芳香族杂多环化合物 |
| 取代基（Substituents） | 4-氨基哌啶 - 氨基酸 - 氨基酸 - 氨基酸或其衍生物 - 氨基吡啶 - 芳香族杂多环化合物 - 芳基氟化物 - 芳基卤化物 - 氮杂环 - 苯基化合物 - 羧酰胺基 - 羧酸衍生物 - 二烷基芳基胺 - 氟萘 - 氟喹啉酮 - 卤苯 - 杂芳香族化合物 - 烃衍生物 - 咪唑内酰胺 - 单羧酸或其衍生物 - 单环苯基基团 - 萘噻吩羧酸 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机氟化物 - 有机卤化物 - 有机氮化合物 - 有机氧化合物 - 有机氮化合物 - 哌嗪 - 初级脂肪胺 - 初级胺 - 吡啶 - 吡啶羧酸 - 吡啶羧酸或其衍生物 - 吡咯烷 - 乙烯酰胺 |
| 描述（Description） | 该化合物属于萘啶羧酸及其衍生物类有机化合物。这类化合物含有萘啶结构单元，其中一个环原子带羧酸基团。 |
| 外部描述符（External Descriptors） | 暂无 |
三维结构
交互式化学结构模型
关联靶点（人）
PDE5A
Tclin
Phosphodiesterase 5A
(5113 活性数据)
EGFR
Tclin
Epidermal growth factor receptor erbB1
(33727 活性数据)
CA2
Tclin
Carbonic anhydrase II
(17698 活性数据)
ESR1
Tclin
Estrogen receptor alpha
(17718 活性数据)
HMGCR
Tclin
HMG-CoA reductase
(2475 活性数据)
NR3C1
Tclin
Glucocorticoid receptor
(14987 活性数据)
INSR
Tclin
Insulin receptor
(5558 活性数据)
PGR
Tclin
Progesterone receptor
(8562 活性数据)
ADRB2
Tclin
Beta-2 adrenergic receptor
(11824 活性数据)
CHRM2
Tclin
Muscarinic acetylcholine receptor M2
(10671 活性数据)
ADRB1
Tclin
Beta-1 adrenergic receptor
(6630 活性数据)
HTR1A
Tclin
Serotonin 1a (5-HT1a) receptor
(14969 活性数据)
ADRA2A
Tclin
Alpha-2a adrenergic receptor
(9450 活性数据)
AR
Tclin
Androgen Receptor
(11781 活性数据)
RARA
Tclin
Retinoic acid receptor alpha
(1324 活性数据)
CHRM1
Tclin
Muscarinic acetylcholine receptor M1
(12690 活性数据)
ACE
Tclin
Angiotensin-converting enzyme
(1423 活性数据)
DRD2
Tclin
Dopamine D2 receptor
(23596 活性数据)
GABRA1
Tclin
GABA receptor alpha-1 subunit
(399 活性数据)
MAOA
Tclin
Monoamine oxidase A
(11911 活性数据)
CNR1
Tclin
Cannabinoid CB1 receptor
(20913 活性数据)
DRD1
Tclin
Dopamine D1 receptor
(9720 活性数据)
DRD4
Tchem
Dopamine D4 receptor
(7907 活性数据)
ACHE
Tclin
Acetylcholinesterase
(18204 活性数据)
PTGS1
Tclin
Cyclooxygenase-1
(9233 活性数据)
SLC6A2
Tclin
Norepinephrine transporter
(10102 活性数据)
HRH2
Tclin
Histamine H2 receptor
(5428 活性数据)
ADRA1D
Tclin
Alpha-1d adrenergic receptor
(4171 活性数据)
HTR1B
Tclin
Serotonin 1b (5-HT1b) receptor
(2801 活性数据)
HTR2A
Tclin
Serotonin 2a (5-HT2a) receptor
(14758 活性数据)
HTR2C
Tclin
Serotonin 2c (5-HT2c) receptor
(11471 活性数据)
ADORA1
Tclin
Adenosine A1 receptor
(17603 活性数据)
AGTR1
Tclin
Type-1 angiotensin II receptor
(5176 活性数据)
CALCR
Tclin
Calcitonin receptor
(2215 活性数据)
SLC6A4
Tclin
Serotonin transporter
(12625 活性数据)
ADRA1A
Tclin
Alpha-1a adrenergic receptor
(8359 活性数据)
PTGS2
Tclin
Cyclooxygenase-2
(13999 活性数据)
HRH1
Tclin
Histamine H1 receptor
(7573 活性数据)
ADRA1B
Tclin
Alpha-1b adrenergic receptor
(2912 活性数据)
OPRM1
Tclin
Mu opioid receptor
(19785 活性数据)
DRD3
Tclin
Dopamine D3 receptor
(14368 活性数据)
PPARG
Tclin
Peroxisome proliferator-activated receptor gamma
(15191 活性数据)
AVPR1A
Tclin
Vasopressin V1a receptor
(5412 活性数据)
OPRD1
Tclin
Delta opioid receptor
(15096 活性数据)
OPRK1
Tclin
Kappa opioid receptor
(16155 活性数据)
HTR3A
Tclin
Serotonin 3a (5-HT3a) receptor
(3366 活性数据)
SLC6A3
Tclin
Dopamine transporter
(10535 活性数据)
PPARA
Tclin
Peroxisome proliferator-activated receptor alpha
(9197 活性数据)
KCNH2
Tclin
HERG
(29587 活性数据)
HTR4
Tclin
Serotonin 4 (5-HT4) receptor
(2068 活性数据)
关联靶点（其它种属）
Agtr2
Angiotensin II type 2 (AT-2) receptor (803 活性数据)
Mc4r
Melanocortin receptor 4 (1205 活性数据)
Ltc4s
Leukotriene C4 synthase (1 活性数据)
Sigmar1
Sigma opioid receptor (160 活性数据)
Npy1r
Neuropeptide Y receptor type 1 (8 活性数据)
Cckar
Cholecystokinin A receptor (90 活性数据)
Pde4d
Phosphodiesterase 4D (4 活性数据)
Nos2
Nitric oxide synthase, inducible (3573 活性数据)
Mapk1
MAP kinase ERK2 (650 活性数据)
Hdac6
Histone deacetylase 6 (222 活性数据)
Mmp9
Matrix metalloproteinase 9 (38 活性数据)
Streptococcus pneumoniae (31063 活性数据)
Enterococcus (1748 活性数据)
Plasmodium yoelii yoelii (73 活性数据)
Pseudomonas aeruginosa (123386 活性数据)
Klebsiella (302 活性数据)
Klebsiella pneumoniae (43867 活性数据)
Bacteroides fragilis (1445 活性数据)
Staphylococcus aureus (210822 活性数据)
Staphylococcus epidermidis (22802 活性数据)
Moraxella catarrhalis (3334 活性数据)
Escherichia coli (133304 活性数据)
Haemophilus influenzae (8812 活性数据)
Streptococcus pyogenes (16140 活性数据)
Enterococcus faecium (13803 活性数据)
Clostridium perfringens (1165 活性数据)
Listeria monocytogenes (2626 活性数据)
Mycobacterium tuberculosis (203094 活性数据)
Enterococcus faecalis (29875 活性数据)
Plasmodium falciparum (966862 活性数据)
Toxoplasma gondii (4585 活性数据)
Rattus norvegicus (775804 活性数据)
Streptococcus mitis (390 活性数据)
Staphylococcus sp. (496 活性数据)
V79-4 (87 活性数据)
NIH3T3 (5395 活性数据)
Streptococcus sp. 'group B' (533 活性数据)
Plasma (328 活性数据)
Coxiella burnetii (223 活性数据)
Glra2
Glycine receptor (1745 活性数据)
MC3T3-E1 (421 活性数据)
SARS-CoV-2 (38078 活性数据)
作用机制
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
化学和物理性质
溶解性
DMSO : 10 mg/mL (24.02 mM; ultrasonic and adjust pH to 4 with HCl)
分子量
416.400 g/mol
XLogP3
0.300
氢键供体数Hydrogen Bond Donor Count
2
氢键受体数Hydrogen Bond Acceptor Count
10
可旋转键计数Rotatable Bond Count
3
精确质量Exact Mass
416.11 Da
单同位素质量Monoisotopic Mass
416.11 Da
拓扑极表面积Topological Polar Surface Area
99.800 Ų
重原子数Heavy Atom Count
30
形式电荷Formal Charge
0
复杂度Complexity
770.000
同位素原子数Isotope Atom Count
0
定义的原子立体中心计数Defined Atom Stereocenter Count
2
未定义的原子立体中心计数Undefined Atom Stereocenter Count
0
定义的键立体中心计数Defined Bond Stereocenter Count
0
未定义的键立体中心计数Undefined Bond Stereocenter Count
0
所有立体化学键的总数The total count of all stereochemical bonds
0
共价键合单元计数Covalently-Bonded Unit Count
1
质检证书（CoA,COO,BSE/TSE 和分析图谱)
C of A & Other Certificates(BSE/TSE, COO):
输入批号以搜索分析图谱:
此产品的引用文献
溶液计算器
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