(2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium 4-methylbenzene-1-sulfonate

• ChemBase编号: 73146
• 分子式: C23H33NO7S2
• 平均质量: 499.64062
• 单一同位素质量: 499.1698444
• SMILES: c1cc(ccc1NC(=O)CC[S+](C)C)OCC(O)COCC.c1cc(ccc1S(=O)(=O)[O-])C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O
• InChI: InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: RYVJQEZJUFRANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium 4-methylbenzene-1-sulfonate
• IUPAC传统名: (2-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]carbamoyl}ethyl)dimethylsulfanium tosylate
• 别名: Suplatast tosylate; (+/-)-[2-[4-(3-ethoxy-2-hydroxypropoxy)phenylcarbamoyl]-ethyl] dimethylsulfonium p-toluenesulfonate; IPD-1151T; ST; Suplatast tosylate; [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethylsulfonium 4-Methylbenzenesulfonate; (±)-[2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate; IPD 1151T; Suplatast tosilate

登记号

• CAS号: 94055-76-2
• MDL号: MFCD00867604
• PubChem SID: 162038066
• PubChem CID: 71773

理论计算性质

• Acid pKa: 13.610572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4901155
• LogD (pH = 7.4): 0.49011526
• Log P: 0.4901155
• 摩尔折射率: 89.7314 cm^3
• 极化性: 35.35762 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: -20°C
• RTECS编号: WR7906000
• 德国WGK号: 3
• 保存温度: room temp

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: tosylate; Tosylate
• Empirical Formula (Hill Notation): C16H26SNO4 · C7H7SO3

详细说明

Selleck Chemicals - S1433

Related research area: Immunology

Sigma Aldrich - S4701

Biochem/physiol Actions
Suplatast tosylate is an anti-allergy, cytokine modulator.

Toronto Research Chemicals - S841000

Suplatast Tosylate is an antiallergic drug. Suplatast Tosylate inhibits antigen-induced histamine release from mast cells as well as IgE antibody formation. Suplatast Tosylate suppresses interleukin (IL)-4 release from T cells, however in human peripheral

参考文献

• http://en.wikipedia.org/wiki/Suplatast_tosilate
• Koda, A. et al.: Agents Act. Supp., 34, 369 (1991)
• Koda, A. et al.: Prog. Allergy Clin. Immunol., Proc. Int. Congr. Allergol. Clin. Immunol., 14, 41 (1991)
• Shichijo, M. et al.: Jap. J. Pharmacol., 79, 501 (1991)