ethyl 4-({2-[(2-methylphenyl)formamido]ethyl}amino)piperidine-1-carboxylate hydrochloride

• ChemBase编号: 154719
• 分子式: C18H28ClN3O3
• 平均质量: 369.88622
• 单一同位素质量: 369.18191945
• SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C.Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C.Cl
• InChI: InChI=1S/C18H27N3O3.ClH/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2;/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22);1H
• InChIKey: XKJQVUIXSBOCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[(2-methylphenyl)formamido]ethyl}amino)piperidine-1-carboxylate hydrochloride
• IUPAC传统名: ethyl 4-({2-[(2-methylphenyl)formamido]ethyl}amino)piperidine-1-carboxylate hydrochloride
• 别名: 4-[[2-[(2-Methylbenzoyl)amino]ethyl]amino]-1-piperidinecarboxylic Acid Ethyl Ester Hydrochloride; VU 0357017 Hydrochloride; 4-[[2-[(2-Methylbenzoyl)amino]ethyl]amino]-1-piperidinecarboxylic acid ethyl ester monohydrochloride; CID 25010775; ML071 hydrochloride; SID 56353039; VU0357017 monohydrochloride

登记号

• CAS号: 1135242-13-5
• MDL号: MFCD17215959
• PubChem SID: 162248857
• PubChem CID: 25010775

理论计算性质

• Acid pKa: 15.316934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7647622
• LogD (pH = 7.4): -0.78148925
• Log P: 1.4263797
• 摩尔折射率: 93.8932 cm^3
• 极化性: 36.0474 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 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 off-white powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 2
• 危险公开号: 52/53
• 安全公开号: 61
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H27N3O3 · HCl

详细说明

Sigma Aldrich - V4640

Biochem/physiol Actions
VU0357017 is a subtype-selective M1 muscarinic acetylcholine allosteric agonist. VU0357017 has a potency of 200 nM and Achmax of 81% and had no activity at M2-M5 up to the highest concentrations tested and also had little or no detectable antagonist activity at any other mAChR subtype at concentrations over 2 orders of magnitude higher than those required to activate M1 or activity at a large panel of GPCRs, ion channels, and transporters. In contrast, TBPB inhibited responses to ACh at each of the other mAChR subtypes. VU0357017 was active in reversing cognitive deficits induced by scopolamine in a preclinical rodent model.

Toronto Research Chemicals - V787500

VU0357017 is a subtype-selective M1 muscarinic acetylcholine allosteric agonist. VU0357017 has a potency of 200 nM and Achmax of 81% and had no activity at M2-M5 up to the highest concentrations tested and also had little or no detectable antagonist activ

参考文献

• Bridges, et al.: Bioorg. Med. Chem. Lett., 20, 1972 (2010)
• Lebois, et al.: ACS Chem. Neurosci., 1, 104 (2010)