3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase编号: 154982
• 分子式: C16H12F3N3S
• 平均质量: 335.3467896
• 单一同位素质量: 335.07040306
• SMILES: c1ccc(c(c1)/C(=C(\N)/Sc1ccc(cc1)N)/C#N)C(F)(F)F
• Canonical SMILES: N#C/C(=C(\Sc1ccc(cc1)N)/N)/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2
• InChIKey: JLOXTZFYJNCPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC传统名: 3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile; (2Z)-3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
• 别名: α-[Amino-(4-aminophenylthio)methylene)-2-(trifluoromethyl)phenylacetonitrile; SL327; SL327

登记号

• CAS号: 305350-87-2
• MDL号: MFCD06411432
• PubChem SID: 162249120
• PubChem CID: 9549284

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7926073
• LogD (pH = 7.4): 3.80333
• Log P: 3.8034685
• 摩尔折射率: 97.0138 cm^3
• 极化性: 31.439531 Å^3
• 极化表面积: 75.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: insoluble
• 外观: white to off-white solid
• 熔点: 127-128.2 °C

安全信息

• 保存条件: desiccated; protect from light
• 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: 2-8°C

药理学性质

• 作用靶点: MEK

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C16H12F3N3S

详细说明

Sigma Aldrich - S4069

Biochem/physiol Actions
SL327 is a selective MEK1/2inhibitor (IC50 values are 0.18 and 0.22 μM for MEK1 and MEK2 respectively), which blocks hippocampal LTP in vitro. SL327 is a brain penetrant in vivo blocking fear conditioning and learning in rats, and producing neuroprotection in mice following systemic administration.