disodium [(4-tetradecanamidophenyl)methyl]phosphonate

• ChemBase编号: 154500
• 分子式: C21H34NNa2O4P
• 平均质量: 441.452261
• 单一同位素质量: 441.20208377
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(cc1)CP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(cc1)CP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H36NO4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26;;/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26);;/q;2*+1/p-2
• InChIKey: DGRFALMFDGBLCP-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium [(4-tetradecanamidophenyl)methyl]phosphonate
• IUPAC传统名: disodium (4-tetradecanamidophenyl)methylphosphonate
• 别名: [4-(Tetradecanoylamino)benzyl]phosphonic acid disodium salt hydrate; S32826 disodium salt hydrate

登记号

• CAS号: 1096770-84-1(freeacid)
• MDL号: MFCD12912442
• PubChem SID: 162248639
• PubChem CID: 71311878

理论计算性质

• Acid pKa: 1.7334397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8549137
• LogD (pH = 7.4): 2.7813692
• Log P: 5.1468387
• 摩尔折射率: 109.7719 cm^3
• 极化性: 43.08536 Å^3
• 极化表面积: 92.29 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥10 mg/mL
• 外观: white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H34NNa2O4P · xH2O

详细说明

Sigma Aldrich - S1825

Biochem/physiol Actions
S32826 is a potent inhibitor of autotaxin. Autotaxin is a newly discovered lyso-phospholipase D (lysoPLD). Autotaxin and lyso-phosphatidic acid (LPA) have been associated with early cancer progression and motility of cancer cells as well as with metastasis. Because of localization (adipose tissue), the enzyme might play an important role in diabetes and obesity. Autotaxin might be the only source of LPA. S32826 is the strongest inhibitor of autotaxin reported. The compound shows activity in cellular or ex vivo models.