methyl 2-{2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene)methyl]phenoxy}acetate

• ChemBase编号: 154724
• 分子式: C22H21ClN2O5
• 平均质量: 428.86554
• 单一同位素质量: 428.11389946
• SMILES: CCOc1cc(cc(c1OCC(=O)OC)Cl)/C=C/1\C(=NN(C1=O)c1ccccc1)C
• Canonical SMILES: CCOc1cc(/C=C/2\C(=NN(C2=O)c2ccccc2)C)cc(c1OCC(=O)OC)Cl
• InChI: InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3
• InChIKey: RKKFQJXGAQWHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene)methyl]phenoxy}acetate
• IUPAC传统名: methyl 2-{2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy}acetate
• 别名: 2-[2-Chloro-4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-6-ethoxyphenoxy]-acetic acid methyl ester; SJ-172550

登记号

• CAS号: 431979-47-4
• MDL号: MFCD03142926
• PubChem SID: 162248862
• PubChem CID: 1317464

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8505347
• LogD (pH = 7.4): 3.8505347
• Log P: 3.8505347
• 摩尔折射率: 112.9724 cm^3
• 极化性: 43.404385 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥30 mg/mL
• 外观: orange powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H21N2O5Cl

详细说明

Sigma Aldrich - S7451

Biochem/physiol Actions
SJ-17255 is a MDMX inhibitor. Similarly to MDM2, MDMX regulates p53. But in contrast to MDM2, MDMX appears to directly regulate p53 transcription. SJ-172550 is a first small-molecule inhibitor of MDMX with a low micromolar binding constant. It appears that SJ-172550 is binding to the p53-binding pocket of MDMX, thus liberating p53 to induce apoptosis.