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) |
|---|
概述
BMS-587101 is a potent and orally active antagonist of leukocyte function associated antigen-1 (LFA-1). BMS-587101 has anti-inflammatory effects and can be used for rheumatoid arthritis research.
In Vitro
BMS-587101 is a moderately potent inhibitor of LFA-1-mediated T-cell proliferation, with an IC 50 of 20 nM in human HUVEC cells. BMS-587101 inhibits LFA-1-mediated adhesion of T cells to endothelial cells, T cell proliferation, and Th1 cytokine production . In mouse splenocytes and a mouse ICAM-1 expressing cell lines, bEND, BMS-587101 shows inhibitory activities, with an IC 50 of 150 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
In the mouse ovalbumin-induced lung inflammation model, BMS-587101 (0.1 mg/kg, 1.0 mg/kg, and 10 mg/kg; po.; twice a day) treatment significantly inhibits eosinophil accumulation . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
规格
规格或纯度
≥98%
英文名称
BMS-587101
生化机理
BMS-587101 是一种有效的口服活性白细胞功能相关抗原-1（LFA-1）拮抗剂。BMS-587101 具有抗炎作用，可用于类风湿性关节炎研究。
储存条件
-20°C储存
运输条件
超低温运输
作用类型
拮抗剂
纯度
≥98%
名称和识别符
分子类型
小分子
Isomeric SMILES
CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl
PubChem CID
分子量
555.43
高级数据
关联靶点（人）
ITGAL
Tclin
整合素α-L(Integrin alpha-L)
(3 活性数据)
KCNH2
Tclin
HERG
(29587 活性数据)
ITGAL
Tclin
Leukocyte adhesion glycoprotein LFA-1 alpha
(170 活性数据)
CYP2D6
Tclin
Cytochrome P450 2D6
(33882 活性数据)
CYP1A2
Tchem
Cytochrome P450 1A2
(26471 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)
PBMC
(10003 活性数据)
ITGAL
Tclin
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2
(760 活性数据)
关联靶点（其它种属）
Hdac6
Histone deacetylase 6 (222 活性数据)
Salmonella typhi (4293 活性数据)
Canis familiaris (36305 活性数据)
Mus musculus (284745 活性数据)
rep
Replicase polyprotein 1ab (378 活性数据)
Itgal
Integrin alpha-L (31 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 : 260 mg/mL (468.11 mM; Need ultrasonic)
分子量
555.400 g/mol
XLogP3
1.700
氢键供体数Hydrogen Bond Donor Count
1
氢键受体数Hydrogen Bond Acceptor Count
7
可旋转键计数Rotatable Bond Count
5
精确质量Exact Mass
554.058 Da
单同位素质量Monoisotopic Mass
554.058 Da
拓扑极表面积Topological Polar Surface Area
133.000 Ų
重原子数Heavy Atom Count
37
形式电荷Formal Charge
0
复杂度Complexity
975.000
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:
溶液计算器
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危险品化学品经营许可证（带存储）