sodium 3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate hydrate

• ChemBase编号: 154640
• 分子式: C26H28ClN2NaO4S2
• 平均质量: 555.08429
• 单一同位素质量: 554.10767135
• SMILES: CN(C)C(=O)CCSC(c1cccc(c1)/C=C/c1ccc2ccc(cc2n1)Cl)SCCC(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C.O.[Na+]
• InChI: InChI=1S/C26H27ClN2O3S2.Na.H2O/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22;;/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32);;1H2/q;+1;/p-1
• InChIKey: MSHRPLRGSQECLY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate hydrate
• IUPAC传统名: sodium 3-[({3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate hydrate
• 别名: 5-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-8-dimethylcarbamyl-4,6-dithiaoctanoic acid sodium salt hydrate; L-660711; MK-571 sodium salt hydrate

登记号

• CAS号: 115103-85-0(anhydrous)
• MDL号: MFCD11114392
• PubChem SID: 162248778
• PubChem CID: 71311923

理论计算性质

• Acid pKa: 4.2618084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6334977
• LogD (pH = 7.4): 2.9135962
• Log P: 5.6703496
• 摩尔折射率: 153.3569 cm^3
• 极化性: 56.30142 Å^3
• 极化表面积: 73.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >20 mg/mL
• 外观: light yellow powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C26H26ClN2NaO3S2 · xH2O

详细说明

Sigma Aldrich - M7571

Biochem/physiol Actions
MK 571 is a potent and selective leukotriene D4 (LTD4) antagonist and ABCC multidrug resistance protein 1(MRP1) inhibitor. The cysteinyl leukotrienes (CysLTs), LTC4, LTD4, and LTE4, mediate their actions through two distinct G-protein coupled receptors. LTD4 is the preferred ligand for the CysLT1 receptor, whereas LTC4 and LTD4 bind with approximately equal affinity to the CysLT2 receptor. MK 571 is a selective, orally active CysLT1 receptor antagonist. It blocks the binding of LTD4, but not LTC4, to human and guinea pig lung membranes with Ki values of 0.22 nM and 2.1 nM, respectively. MK 571 effectively blocks LTD4 activation of recombinant human and mouse CysLT1 receptors but is ineffective at blocking LTC4 or LTD4 activation of the recombinant human or murine CysLT2 receptors. It potentially inhibits MRP1 and has been shown to overcome acquired arsenic tolerance.