2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(quinolin-5-yl)prop-2-enamide

• ChemBase编号: 153998
• 分子式: C23H13Cl2N3O2
• 平均质量: 434.27422
• 单一同位素质量: 433.03848203
• SMILES: c1cc2c(cccn2)c(c1)NC(=O)/C(=C/c1ccc(o1)c1cc(ccc1Cl)Cl)/C#N
• Canonical SMILES: N#C/C(=C\c1ccc(o1)c1cc(Cl)ccc1Cl)/C(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C23H13Cl2N3O2/c24-15-6-8-19(25)18(12-15)22-9-7-16(30-22)11-14(13-26)23(29)28-21-5-1-4-20-17(21)3-2-10-27-20/h1-12H,(H,28,29)
• InChIKey: SVENPFFEMUOOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(quinolin-5-yl)prop-2-enamide
• IUPAC传统名: 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(quinolin-5-yl)prop-2-enamide
• 别名: 2-Cyano-3-[5-(2,5-dichlorophenyl)-2-furanyl]-N-5-quinolinyl-2-propenamide; AGK2

登记号

• CAS号: 304896-28-4
• MDL号: MFCD01909444
• PubChem SID: 162248137
• PubChem CID: 2130404

理论计算性质

• Acid pKa: 12.402693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3536735
• LogD (pH = 7.4): 5.375178
• Log P: 5.375464
• 摩尔折射率: 117.3263 cm^3
• 极化性: 46.3292 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL; H2O: insoluble
• 外观: solid

安全信息

• 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
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: room temp

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C23H13Cl2N3O2

详细说明

Sigma Aldrich - A8231

Application
AGK2 is a SIRT2 inhibitor. AGK2 has been used in a study to determine that SIRT2 inhibition induces cell death and decreases the intracellular ATP level. AGK2 also rescues dopamine neurons from α-synuclein toxicity in Parkinson′s disease models.
Biochem/physiol Actions
AGK2 is a SIRT2 inhibitor. AGK2 rescues dopamine neurons from α-synuclein toxicity in Parkinson′s disease models. IC50 for SIRT2 = 3.5 uM. AGK2 is >15-fold more selective for SIRT2 than SIRT1 and SIRT3. AGK2 may be the most selective SIRT2 inhibitor available.