2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]-4H-pyran-4-one dihydrochloride

• ChemBase编号: 154079
• 分子式: C25H29Cl2F3N2O4S
• 平均质量: 581.4749696
• 单一同位素质量: 580.11771844
• SMILES: c1cc2c(ccnc2cc1C(F)(F)F)SCCCCCOc1coc(cc1=O)CN1CCOCC1.Cl.Cl
• Canonical SMILES: O=c1cc(occ1OCCCCCSc1ccnc2c1ccc(c2)C(F)(F)F)CN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C25H27F3N2O4S.2ClH/c26-25(27,28)18-4-5-20-21(14-18)29-7-6-24(20)35-13-3-1-2-10-33-23-17-34-19(15-22(23)31)16-30-8-11-32-12-9-30;;/h4-7,14-15,17H,1-3,8-13,16H2;2*1H
• InChIKey: LSECOAJFCKFQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]-4H-pyran-4-one dihydrochloride
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]pyran-4-one dihydrochloride
• 别名: 5-(5-(7-(Trifluoromethyl)quinolin-4-ylthio)pentyloxy)-2-(morpholinomethyl)-4H-pyran-4-one dihydrochloride; EHT 1864; EHT 1864

登记号

• CAS号: 754240-09-0
• MDL号: MFCD11114384
• PubChem SID: 162248218
• PubChem CID: 9938202

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.369159
• LogD (pH = 7.4): 4.484495
• Log P: 4.4861455
• 摩尔折射率: 131.7213 cm^3
• 极化性: 50.331573 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥20 mg/mL
• 外观: white solid

安全信息

• 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: Rho

产品相关信息

• 纯度: ≥99% (HPLC)
• 成盐信息: Salt
• Empirical Formula (Hill Notation): C25H27F3N2O4S · 2HCl

详细说明

Sigma Aldrich - E1657

Legal Information
EHT 1864 compound sold under license from ExonHit Therapeutics S.A. (www.exonhit.com)
Biochem/physiol Actions
EHT 1864 inhibits Rac function. It prevents Aβ40 and Aβ42 production in vitro without direct inhibition of g-secretase.