[(4-methoxyphenyl)methyl](naphthalen-1-ylmethyl)amine hydrochloride

• ChemBase编号: 153294
• 分子式: C19H20ClNO
• 平均质量: 313.8212
• 单一同位素质量: 313.12334195
• SMILES: COc1ccc(cc1)CNCc1cccc2c1cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNCc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C19H19NO.ClH/c1-21-18-11-9-15(10-12-18)13-20-14-17-7-4-6-16-5-2-3-8-19(16)17;/h2-12,20H,13-14H2,1H3;1H
• InChIKey: NGQIBUUFXDPHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)methyl](naphthalen-1-ylmethyl)amine hydrochloride
• IUPAC传统名: [(4-methoxyphenyl)methyl](naphthalen-1-ylmethyl)amine hydrochloride
• 别名: 1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine hydrochloride; CID 781301 hydrochloride; N-(4-methoxybenzyl)-1-(naphthalen-1-yl)methanamine hydrochloride; SID 85281105 hydrochloride; VU0404943-1 hydrchloride; ML133 hydrochloride; ML133 HCL

登记号

• CAS号: 1222781-70-5
• MDL号: MFCD20921521
• PubChem SID: 162247433
• PubChem CID: 44247466

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9514036
• LogD (pH = 7.4): 2.1997063
• Log P: 4.0878735
• 摩尔折射率: 86.832 cm^3
• 极化性: 35.310192 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

药理学性质

• 作用靶点: Potassium Channel

产品相关信息

• 纯度: ≥95% (HPLC)
• 成盐信息: Hydrochloride
• Empirical Formula (Hill Notation): C19H19NO · HCl

详细说明

Sigma Aldrich - SML0190

Biochem/physiol Actions
ML133 hydrochloride is a selective inhibitor of the Kir2 family of inward rectifier (IRK, KCNJ) potassium channels. ML133 inhibits Kir2.1 with IC50 of 1.8 μM at pH 7.4 and 290 nM at pH8.5. It exhibits little selectivity against other members of Kir2.x family channels, but has no effect on Kir1.1 (IC50 > 300 μM), and displays weak activity for Kir4.1 (76 μM) and Kir7.1 (33 μM), making ML133 the most selective small molecule inhibitor of the Kir family reported to date. It also showed modest selectivity versus hERG and a larger panel of GPCRs, ion channels and transporters.