1-(3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-phenoxypropan-2-ol hydrochloride

• ChemBase编号: 154479
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: c1ccc(cc1)Cn1c2ccccc2n(c1=N)CC(COc1ccccc1)O.Cl
• Canonical SMILES: OC(Cn1c2ccccc2n(c1=N)Cc1ccccc1)COc1ccccc1.Cl
• InChI: InChI=1S/C23H23N3O2.ClH/c24-23-25(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(23)16-19(27)17-28-20-11-5-2-6-12-20;/h1-14,19,24,27H,15-17H2;1H
• InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-phenoxypropan-2-ol hydrochloride
• IUPAC传统名: 1-(3-benzyl-2-imino-1,3-benzodiazol-1-yl)-3-phenoxypropan-2-ol hydrochloride
• 别名: 1H-Benzimidazole-1-ethanol, 2,3-dihydro-2-imino-alpha-(phenoxymethyl)-3-(phenylmethyl)- monohydrochloride; BEPP monohydrochloride

登记号

• CAS号: 455311-98-5
• MDL号: MFCD00964481
• PubChem SID: 162248618
• PubChem CID: 2858173

理论计算性质

• Acid pKa: 14.046119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5611564
• LogD (pH = 7.4): 2.422192
• Log P: 3.9394574
• 摩尔折射率: 122.0637 cm^3
• 极化性: 42.29547 Å^3
• 极化表面积: 59.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H23N3O2 HCl

详细说明

Sigma Aldrich - B2938

Biochem/physiol Actions
BEPP is a double-strand RNA-dependent protein kinase (PKR) activator. The double-strand RNA (dsRNA)-dependent protein kinase is a ubiquitously expressed serine threonine kinase, inducible by interferon γ. PRK is involved in several curtail cellular regulations including phosphorylation of eIF2α (which leads to inhibition of protein synthesis and eliciting antivirus and antitumor activities), modulating activities of eIF2α, NF-κB, ATF-3, and p53. BEPP also inhibits the growth of a human lung cancer cell line overexpressing PKR.