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 ≥98% 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
Morphothiadin is a potent inhibitor on the replication of both wild-type and adefovir-resistant HBV with an IC 50 of 12 nM.
In Vitro
Morphothiadin is a potent inhibitor on the replication of both wild-type and adefovir-resistant HBV with an IC 50 of 12 nM. Morphothiadin (GLS4) shows no toxicity up to 25 μM. The cytotoxic dose whereby 50% of cells die (CC 50 ) for primary hepatocytes is 115 μM for Morphothiadin (P<0.001). The CC 90 is 190 μM for Morphothiadin (P<0.01) in HepAD38 cells. Morphothiadin strongly inhibits virus accumulation in the supernatant of HepAD38 cells at 25 nM to 100 nM (P<0.02). Results show a concentration-dependent decrease of core protein in cells treated with Morphothiadin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
The area under the concentration-time curve from 0 to 24 h (AUC 0-24 ) of Morphothiadin (GLS4) is 556 h•ng/mL. After intravenous administration of 10 mg/kg Morphothiadin, the total plasma clearance and apparent volume distribution are 4.2 liters/h/kg and 7.38 liters/kg, respectively. The bioavailability of Morphothiadin is 25.5%. It is found that virus titers have increased 83.5-fold in mice treated with 3.75 mg/kg per day of Morphothiadin, 28.3-fold among mice treated with 7.5 mg/kg per day, but only 3- to 6-fold among mice treated with the higher doses of Morphothiadin. There is generally an inverse relationship between Morphothiadin dose and virus titer, with the greatest rebound seen in mice treated with 3.75 mg/kg per day of Morphothiadin (540-fold) and the smallest rebound in mice treated with 60 mg/kg per day (23-fold) (P<0.001). The Morphothiadin doses of >7.5 mg/kg per day significantly suppresses the virus replication cycle throughout the treatment period, while Morphothiadin doses of >15 mg/kg per day suppresses virus for up to 2 weeks after the end of treatment. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Cell Assay
HepAD38 cells are grown to about 80% confluence in 0.3 μg/mL of tetracycline (TET). After the removal of TET, the cells are treated with different doses of Morphothiadin (GLS4), or no drug. Cell viability is monitored by 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Animal administration
ICR mice are used to evaluate the pharmacokinetic (PK) properties of Morphothiadin (GLS4). Following oral administration of 10 mg/kg ( of body weight ) of Morphothiadin to male mice, the concentration of Morphothiadin in plasma is determined using liquid chromatography-tandem mass spectrometry (LC/MS/MS). For toxicity studies, ICR mice are given Morphothiadin by gavage over a 4-week period and then kept off drug for another 2 weeks. Groups consisting of 20 male plus 20 female mice are administered a vehicle (1% methyl-2-hydroxyethyl cellulose), 35.7, 118.9, or 356.6 mg/kg per day in a volume corresponding to 20 mL/kg. Ten mice per dose group are euthanized 2 weeks after the end of drug treatment. Body weight, food consumption, serum albumin levels, and adverse effects are determined . aladdin has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IC50: 12 nM (HBV)
规格
别名
莫非赛定
英文别名
GLS4 | 4-(2-bromo-4-fluorophenyl)-1,4-dihydro-6-(4-morpholinylmethyl)-2-(2-thiazolyl)-5-pyrimidinecarboxylic acid, ethyl ester
规格或纯度
≥98%
英文名称
Morphothiadin
生化机理
Morphothiadin 对野生型和阿德福韦酯耐药的 HBV 病毒的复制都有很强的抑制作用，其 IC 50 为 12 nM。
储存条件
-20°C储存
运输条件
超低温运输
纯度
≥98%
名称和识别符
PubChem SID
分子类型
小分子
IUPAC Name
ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
INCHI
1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
InChi Key
SQGRDKSRFFUBBU-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)CN4CCOCC4
Isomeric SMILES
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)CN4CCOCC4
PubChem CID
分子量
509.39
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) | 二嗪类 |
| 亚类（Subclass） | 嘧啶和嘧啶衍生物 |
| 中间层级节点（Intermediate Tree Nodes） | 氢化嘧啶 |
| 直接上位类(Direct Parent) | 氢嘧啶羧酸及其衍生物 |
| 其他上位类（Alternative Parents） | 溴苯类 氟苯类 芳基溴化物 芳基氟化物 吗啉 咪唑内酰胺类 乙烯基酰胺 噻唑类 烯酸酯类 杂芳族化合物 三烷基胺 氨基酸及其衍生物 炔丙基型1,3-偶极有机化合物 氧环化合物 氮杂环化合物 甲脒类 甲脒类 一元羧酸及其衍生物 烯胺 二烷基醚 羰基化合物 有机氟化物 有机氧化物 有机溴化物 碳氢化合物衍生物 |
| 分子骨架（Molecular Framework) | 芳香族杂单环化合物 |
| 取代基（Substituents） | α,β-不饱和羧酸酯 - 氨基脒 - 氨基酸 - 氨基酸或其衍生物 - 芳香族杂单环化合物 - 芳基溴化物 - 芳基氟化物 - 芳基卤化物 - 氮杂环 - 吡唑 - 苯基化合物 - 溴苯 - 羰基 - 羧酰亚胺 - 羧酰胺基 - 羧酸衍生物 - 羧酸酰胺 - 二烷基醚 - 萘醌 - 乙酰基 - 乙醚 - 氟萘 - 卤苯 - 杂芳香族化合物 - 烃衍生物 - 羟基吡啶羧酸衍生物 - 咪唑内酰胺 - 单羧酸或其衍生物 - 单环苯基基团 - Morpholine - 有机1,3-双极性化合物 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机硒化合物 - 有机氟化物 - 有机卤化物 - 有机氮化合物 - 有机氧化合物 - 氧杂环 - 氧杂吡嗪烷 - 丙炔型1,3-双极性有机化合物 - 三元脂肪胺 - 三芳基胺 - 噻唑 - 乙烯酰胺 |
| 描述（Description） | 该化合物属于氢化嘧啶羧酸及其衍生物类有机化合物。这类化合物含有带羧酸基团的氢化嘧啶环。 |
| 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）
KCNH2
Tclin
钾电压门控通道亚家族 H 成员 2(Potassium voltage-gated channel subfamily H member 2)
(1 活性数据)
ABL1
Tclin
Tyrosine-protein kinase ABL
(18331 活性数据)
EGFR
Tclin
Epidermal growth factor receptor erbB1
(33727 活性数据)
MAOA
Tclin
Monoamine oxidase A
(11911 活性数据)
DRD1
Tclin
Dopamine D1 receptor
(9720 活性数据)
ACHE
Tclin
Acetylcholinesterase
(18204 活性数据)
PTGS1
Tclin
Cyclooxygenase-1
(9233 活性数据)
ADORA1
Tclin
Adenosine A1 receptor
(17603 活性数据)
SLC6A4
Tclin
Serotonin transporter
(12625 活性数据)
KCNH2
Tclin
HERG
(29587 活性数据)
PTAFR
Tchem
Platelet activating factor receptor
(2575 活性数据)
SRC
Tclin
Tyrosine-protein kinase SRC
(10310 活性数据)
JAK2
Tclin
Tyrosine-protein kinase JAK2
(12915 活性数据)
DAPK1
Tchem
Death-associated protein kinase 1
(1664 活性数据)
NR1H4
Tclin
Bile acid receptor FXR
(6228 活性数据)
CYP2D6
Tclin
Cytochrome P450 2D6
(33882 活性数据)
CAMK2D
Tchem
CaM kinase II delta
(2813 活性数据)
PRKCA
Tchem
Protein kinase C alpha
(5923 活性数据)
MAPK3
Tchem
MAP kinase ERK1
(4725 活性数据)
ZAP70
Tchem
Tyrosine-protein kinase ZAP-70
(2189 活性数据)
CYP1A2
Tchem
Cytochrome P450 1A2
(26471 活性数据)
AKT1
Tchem
Serine/threonine-protein kinase AKT
(9192 活性数据)
FLT3
Tclin
Tyrosine-protein kinase receptor FLT3
(13481 活性数据)
CYP2C9
Tchem
Cytochrome P450 2C9
(32119 活性数据)
CYP2C19
Tchem
Cytochrome P450 2C19
(29246 活性数据)
CYP3A4
Tclin
Cytochrome P450 3A4
(53859 活性数据)
CYP2E1
Tchem
Cytochrome P450 2E1
(2174 活性数据)
NR1H2
Tchem
LXR-beta
(3841 活性数据)
CCRF-CEM
(65223 活性数据)
HepG2
(196354 活性数据)
PBMC
(10003 活性数据)
SIRT1
Tchem
NAD-dependent deacetylase sirtuin 1
(3505 活性数据)
ACP1
Tchem
Low molecular weight phosphotyrosine protein phosphatase
(1161 活性数据)
SRPK1
Tchem
Serine/threonine-protein kinase SRPK1
(2359 活性数据)
Liver
(3974 活性数据)
UGT1A1
Tchem
UDP-glucuronosyltransferase 1-1
(448 活性数据)
ATP1A1
Tclin
Sodium/potassium-transporting ATPase
(386 活性数据)
CXCR2
Tchem
Interleukin-8 receptors, CXCR1/CXCR2
(285 活性数据)
HepG2 2.2.15
(869 活性数据)
关联靶点（其它种属）
Trypsin (394 活性数据)
Adam17
ADAM17 (14 活性数据)
Nos2
Nitric oxide synthase, inducible (3573 活性数据)
Mmp2
Matrix metalloproteinase-2 (12 活性数据)
Salmonella typhimurium (15756 活性数据)
Canis familiaris (36305 活性数据)
Mus musculus (284745 活性数据)
Rattus norvegicus (775804 活性数据)
Hepatitis B virus (7925 活性数据)
Vero (26788 活性数据)
Plasma (328 活性数据)
HBcAg
Core antigen (581 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 : 62.5 mg/mL (122.70 mM; ultrasonic and warming and heat to 60°C)
分子量
509.400 g/mol
XLogP3
2.500
氢键供体数Hydrogen Bond Donor Count
1
氢键受体数Hydrogen Bond Acceptor Count
8
可旋转键计数Rotatable Bond Count
7
精确质量Exact Mass
508.058 Da
单同位素质量Monoisotopic Mass
508.058 Da
拓扑极表面积Topological Polar Surface Area
104.000 Ų
重原子数Heavy Atom Count
31
形式电荷Formal Charge
0
复杂度Complexity
719.000
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
1
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:
通过匹配包装上的批号来查找并下载产品的 COA，每批产品都进行了严格的验证，您可放心使用！
| 批号(Lot Number) | 证书类型 | 货号 |
|---|---|---|
 J2421824 |
分析证书 | M649496 |
| J2421825 |
分析证书 | M649496 |
| J2421826 |
分析证书 | M649496 |
| J2421827 |
分析证书 | M649496 |
| J2421828 |
分析证书 | M649496 |
| J2421829 |
分析证书 | M649496 |
| J2421830 |
分析证书 | M649496 |
| J2421835 |
分析证书 | M649496 |
| J2421836 |
分析证书 | M649496 |
| J2421837 |
分析证书 | M649496 |
| J2421838 |
分析证书 | M649496 |
| J2421839 |
分析证书 | M649496 |
溶液计算器
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