计算溶液所需的质量、体积或浓度。
| 活性类型 | 活性值-log(M) | 作用机制 | 期刊 | 参考文献(PubMed IDs) |
|---|
为什么选择此级别
提供 ≥99% 纯度，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 0 篇同行评审文献引用。
概述
Tilmacoxib (JTE522) is a highly selective, time-dependent and irreversible human COX-2 inhibitor with an IC 50 of 85 nM in an enzyme assay.
In Vitro
Inhibitory activity and the mechanism of action of Tilmacoxib (JTE-522), a novel selective cyclooxygenase (COX)-2 inhibitor, on human COX-1 and COX-2 are investigated and compared with those of reference compounds. In an enzyme assay, Tilmacoxib inhibits yeast-expressed human recombinant COX-2 with an IC 50 of 0.085 μM. In contrast, Tilmacoxib does not inhibit human COX-1 prepared from human platelets at concentrations up to 100 μM. In a cell-based assay, Tilmacoxib diminishes lipopolysaccharide-induced prostaglandin E2 production in human peripheral blood mononuclear cells (COX-2) (IC 50 =15.1 nM). On the other hand, Tilmacoxib is less potent at inhibiting calcium ionophore-induced thromboxane B2 production in washed human platelets (COX-1) (IC 50 =6.21 μM). Tilmacoxib shows highly selective inhibition of human COX-2, and its activity is more selective than that of other COX-2 inhibitors (NS-398 and SC-58635). Human recombinant COX-2 activity is attenuated by Tilmacoxib in a dose-dependent and time-dependent manner. Inhibition of proliferation of gastric epithelial cells by a cyclooxygenase 2 inhibitor, Tilmacoxib (JTE522), is also mediated by a PGE 2 -independent pathway Combination of Tilmacoxib and Arachidonic acid results in a marked retardation of wound healing compared to the control, but Tilmacoxib does not completely suppress the increase in cellular PGE 2 content following the addition of arachidonate. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
The present experiment is designed to assess the potential chemopreventive properties of Tilmacoxib (JTE-522), a new selective cyclooxygenase-2 inhibitor, on the induction of 1,2-dimethylhydrazine (DMH)-induced colonic aberrant crypt foci (ACF), a marker of rat colon carcinogenesis. A total of 80 male F344 rats are treated with 3 or 10 mg/kg of body weight Tilmacoxib or vehicle by oral gavage five times weekly from the start of the experiment. One week later, rats receive s.c. injections of saline or 20 mg/kg of body weight DMH once weekly for four successive weeks. At the end of 12 weeks after the start of experiment, all rats are sacrificed and colons are evaluated for ACF. 10 mg/kg Tilmacoxib significantly suppresses the total ACF/colon. No inhibitory effect is observed in the 3 mg/kg Tilmacoxib treatment group. Administration of 10 mg/kg Tilmacoxib significantly suppresses ACF formation with a 30% reduction in total ACF/colon (p<0.01). Furthermore, the data on crypt multiplicity show that 10 mg/kg Tilmacoxib significantly reduces the formation of foci containing 1-3 crypts but not foci containing four crypts or more. Administration of the low dose of Tilmacoxib (3 mg/kg) has no inhibitory effects on either the total ACF or crypt multiplicity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Cell Assay
Tilmacoxib is resolved with DMSO prior to the experiment and concentrations of 1-100 μM are assessed. Effects of Arachidonic acid are assessed at concentrations of 0, 5 and 20 μg/mL. Further, the combination of Tilmacoxib (100 μM) with Arachidonic acid (20 μg/mL) is assessed in additional experiments. Circular artificial wounds are created after formation of complete monolayer cell sheets. Tilmacoxib and Arachidonic acid are added just after wound formation. The process of epithelial restoration is monitored by measuring the cell-free area using an inverted phase-contrast microscope every 24 h. Changes in the cell-free area during restoration are analyzed quantitatively with an image analyser. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:Human COX-2 85 nM (IC 50 )
规格
别名
替马昔布
英文别名
5-ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydrobenzo(4,5)imidazo(1,2a)pyridine-4-N-(2-fluorophenyl)carboxamide | Tilmacoxib [USAN:INN] | HY-U00197 | 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluoranyl-benzenesulfonamide | 4-(4-cyclohexyl-2-methyl-5-oxa
规格或纯度
≥99%
英文名称
Tilmacoxib
生化机理
替马昔布（JTE522）是一种高选择性、时间依赖性和不可逆的人类 COX-2 抑制剂，在酶测定中的 IC 50 为 85 nM。
储存条件
-20°C储存
运输条件
超低温运输
纯度
≥99%
名称和识别符
分子类型
小分子
IUPAC Name
4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide
INCHI
1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
InChi Key
MIMJSJSRRDZIPW-UHFFFAOYSA-N
Smiles
CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3
Isomeric SMILES
CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3
关联CAS
PubChem CID
MeSH Entry Terms
4-(4-cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulfonamide;JTE 522;JTE-522
分子量
338.40
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) | 唑类 |
| 亚类（Subclass） | 噁唑类 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | 苯基-1,3-恶唑 |
| 其他上位类（Alternative Parents） | 苯磺酰胺类 苯磺酰基化合物 2,4,5-三取代恶唑 氟苯类 有机磺酰胺 芳基氟化物 氨基磺酰基化合物 杂芳族化合物 氧环化合物 氮杂环化合物 碳氢化合物衍生物 有机氧化物 有机氟化物 有机氮化合物 有机氧化合物 有机光子化合物 |
| 分子骨架（Molecular Framework) | 芳香族杂单环化合物 |
| 取代基（Substituents） | 2,4,5-三取代-1,3-噁唑 - 氨基磺酰基化合物 - 芳香族杂单环化合物 - 芳基氟化物 - 芳基卤化物 - 氮杂环 - 苯磺酰胺 - 苯磺酰基 - 苯基化合物 - 氟萘 - 卤苯 - 杂芳香族化合物 - 烃衍生物 - 单环苯基基团 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机磺酸或其衍生物 - 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 - 有机硫酰胺 - 有机磺酸或其衍生物 - 有机硫化合物 - 氧杂环 - 苯基-1,3-噁唑 - 磺酰基 |
| 描述（Description） | 该化合物属于苯基-1,3-恶唑类有机化合物。这类芳香杂环化合物在1,3-恶唑环上一个或多个位置被苯基取代。 |
| 外部描述符（External Descriptors） | organofluorine compound - 1,3-oxazoles - sulfonamide |
三维结构
交互式化学结构模型
关联靶点（人）
PTGS2
Tclin
前列腺素 G/H 合酶 2(Prostaglandin G/H synthase 2)
(1 活性数据)
PTGS1
Tclin
Cyclooxygenase-1
(9233 活性数据)
PTGS2
Tclin
Cyclooxygenase-2
(13999 活性数据)
PTGS2
Tclin
Cyclooxygenase
(1258 活性数据)
关联靶点（其它种属）
Galc
Galactocerebrosidase (11 活性数据)
Rattus norvegicus (775804 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
分子量
338.400 g/mol
XLogP3
3.300
氢键供体数Hydrogen Bond Donor Count
1
氢键受体数Hydrogen Bond Acceptor Count
6
可旋转键计数Rotatable Bond Count
3
精确质量Exact Mass
338.11 Da
单同位素质量Monoisotopic Mass
338.11 Da
拓扑极表面积Topological Polar Surface Area
94.600 Ų
重原子数Heavy Atom Count
23
形式电荷Formal Charge
0
复杂度Complexity
504.000
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
0
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
安全和危险性（GHS）
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:
溶液计算器
常见问题
如何获取批次专用COA？
每个订单都会随附分析证书（COA），您也可以从账户订单历史中下载。如需订购前的COA，请联系您的客户代表，或使用PDP上的"申请COA"按钮——我们将提供代表性批次的COA。
本产品的纯度是多少？
本产品的化学纯度（含量）为 ≥99%。批次的具体数值以分析证书（COA）为准。
本产品应如何储存？
请于?20 °C条件下保存。需冷冻保存以维持规定的有效期。
本产品如何运输？
本产品采用保温箱配冰袋运输。收货后请立即拆包，并按上述储存条件保存。
本产品的 CAS 号、分子式和分子量是多少？
本产品的 CAS 号为 180200-68-4，分子式为 C16H19FN2O3S，分子量为 338.40 g/mol。InChIKey MIMJSJSRRDZIPW-UHFFFAOYSA-N。
产品仅提供给经过验证的企业、机构和合格的专业人员用于研发。不适用于人类、动物、诊断或治疗。
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