2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide hydrochloride

• ChemBase编号: 154480
• 分子式: C21H20ClF3N2O4S
• 平均质量: 488.9077096
• 单一同位素质量: 488.07844047
• SMILES: COc1ccccc1Oc1ccc(cc1)N(Cc1cccnc1)S(=O)(=O)CC(F)(F)F.Cl
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1.Cl
• InChI: InChI=1S/C21H19F3N2O4S.ClH/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24;/h2-13H,14-15H2,1H3;1H
• InChIKey: LPWFRDWTOKLHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide hydrochloride
• IUPAC传统名: 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide hydrochloride
• 别名: N-(4-(2-Methoxyphenoxy)phenyl)-N-(2,2,2- trifluoroethylsulfonyl)pyrid-3-ylmethylamine hydrochloride; LY-487379 hydrochloride

登记号

• CAS号: 353229-59-1
• MDL号: MFCD11519970
• PubChem SID: 162248619
• PubChem CID: 56972206

理论计算性质

• Acid pKa: 8.630307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4554763
• LogD (pH = 7.4): 3.5009735
• Log P: 3.5267632
• 摩尔折射率: 108.3715 cm^3
• 极化性: 41.97341 Å^3
• 极化表面积: 68.73 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: >20 mg/mL
• 外观: off-white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H19F3N2O4SHCl

详细说明

Sigma Aldrich - L1170

Biochem/physiol Actions
LY-487379 is a positive allosteric modulator of the metabotropic glutamate receptor mGluR2. EC50 = 1.7 μM. LY-487379 shows no intrinsic agonist or antagonist activity at hmGluR2 and has no activity at human mGluR3. LY-487379 markedly potentiates glutamate-stimulated [35S]GTPγS binding in a concentration-dependent manner at hmGluR2, shifting the glutamate dose-response curve leftward by 3-fold and increasing the maximum levels of [35S]GTPγS stimulation. LY-487379 has anxiolytic effects in fear-potentiated startle. This activity profile is useful in all symptom domains of schizophrenia.1