2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid

• ChemBase编号: 6374
• 分子式: C19H12F3N3O3S
• 平均质量: 419.3770896
• 单一同位素质量: 419.05514692
• SMILES: c1(=O)c2c(c(nn1Cc1nc3c(ccc(c3)C(F)(F)F)s1)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
• InChIKey: BCSVCWVQNOXFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
• IUPAC传统名: alond
• 别名: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID; 3,4-Dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-1-phthalazineacetic acid; Alond; CP-73850; Xedia; Zopolrestat

登记号

• CAS号: 110703-94-1
• MDL号: MFCD00865476
• PubChem SID: 162103448
• PubChem CID: 1613

理论计算性质

JChem

• Acid pKa: 3.9735389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2089736
• LogD (pH = 7.4): 0.5798893
• Log P: 3.6301296
• 摩尔折射率: 98.2211 cm^3
• 极化性: 37.102913 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -5.55
• 溶解度: 1.17e-03 g/l

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: off-white to light brown powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 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: H301-H413
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H12F3N3O3S

详细说明

DrugBank - DB08772

Drug information: experimental

Sigma Aldrich - Z4527

Biochem/physiol Actions
Zopolrestat is an inhibitor of Aldose Reductase. AR family members AKR1B1 and AKR1B10 have additionally been shown to play roles in inflammation and cancer.