3-(4-{[2,4-bis(trifluoromethyl)phenyl]methoxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

• ChemBase编号: 153989
• 分子式: C23H13F9N4O3S
• 平均质量: 596.4249488
• 单一同位素质量: 596.05646528
• SMILES: COc1cc(ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F)/C=C(\C#N)/C(=O)Nc1nnc(s1)C(F)(F)F
• Canonical SMILES: N#C/C(=C\c1ccc(c(c1)OC)OCc1ccc(cc1C(F)(F)F)C(F)(F)F)/C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)
• InChIKey: HQFNFOOGGLSBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2,4-bis(trifluoromethyl)phenyl]methoxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• IUPAC传统名: 3-(4-{[2,4-bis(trifluoromethyl)phenyl]methoxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• 别名: 3-[4-(2,4-Bis-trifluoromethylbenzyloxy)-3-methoxyphenyl]-2-cyano-N-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)acrylamide; XCT790

登记号

• CAS号: 725247-18-7
• MDL号: MFCD08277031
• PubChem SID: 162248128; 24724669
• PubChem CID: 6918788

理论计算性质

• Acid pKa: 10.0794525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.261753
• LogD (pH = 7.4): 6.2609015
• Log P: 6.2617636
• 摩尔折射率: 126.1326 cm^3
• 极化性: 43.926086 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: yellow solid

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H13F9N4O3S

详细说明

Sigma Aldrich - X4753

Biochem/physiol Actions
XCT790 is a potent and specific inverse agonist of ERRα. XCT790 is selective; showing no significant antagonist activity on related nuclear receptors, such as ERRγ or ERα at concentrations below 10 μM. XCT790 inhibits the constitutive activity of ERRα in both biochemical and cell-based assays. The IC50 value is 300-500 nM in transient transfection assays using GAL4-ERR LBD or full-length ERR with the mSHP promoter.