5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 101943
• 分子式: C20H10F6N2OS
• 平均质量: 440.3616192
• 单一同位素质量: 440.04180327
• SMILES: c1(sc(c2nc(no2)c2cc(C(F)(F)F)ccc2)cc1c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1sc(cc1c1ccccc1)c1onc(n1)c1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
• InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole; 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]- 1,2,4-oxadiazole; SEW2871; 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole; SEW 2871

登记号

• CAS号: 256414-75-2
• MDL号: MFCD00096600
• PubChem SID: 162088571; 24724607
• PubChem CID: 4077460

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4271483
• LogD (pH = 7.4): 7.4271483
• Log P: 7.4271483
• 摩尔折射率: 120.9444 cm^3
• 极化性: 37.792873 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL; H2O: insoluble
• 外观: white solid
• 熔点: 94.5-95.3 °C

安全信息

• 保存条件: protect from light
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... S1PR1(1901), S1PR2(9294), S1PR3(1903), S1PR4(8698), S1PR5(53637)

产品相关信息

• 纯度: ≥98% (HPLC); 97%
• Empirical Formula (Hill Notation): C20H10F6N2OS

详细说明

Sigma Aldrich - S3944

Biochem/physiol Actions
Novel, selective human sphingosine-1-phosphate subtype 1 (S1P1) receptor agonist.
包装
Light sensitive.

Toronto Research Chemicals - S282050

Novel, selective human Sphingosine-1-phosphate subtype 1 (S1P1) receptor agonist. It is used as medicament for treating and/or preventing cardiovascular conditions in patients with Fabry disease.

参考文献

• Dudek, S., et al.: J. Biol. Chem., 279, 24692 (2004)
• Alfonso, C., et al.: Eur. J .Immunol., 36, 149 (2004)
• Cherezov, V., et al.: Science, Weinreich, M., et al.: J. Immunol., 181, 2265 (2004)