1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole trihydrochloride

• ChemBase编号: 72909
• 分子式: C26H43Cl3N4
• 平均质量: 518.00542
• 单一同位素质量: 516.25533044
• SMILES: c1ccc2c(c1)nc(n2C1CCN(CC1)C1(CCCCCCC1)C)[C@H]1CNCCC1.Cl.Cl.Cl
• Canonical SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2c1cccc2)[C@@H]1CCCNC1.Cl.Cl.Cl
• InChI: InChI=1S/C26H40N4.3ClH/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21;;;/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3;3*1H/t21-;;;/m1.../s1
• InChIKey: DTIPEVOPCGEULQ-RFCADEKQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole trihydrochloride
• IUPAC传统名: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1,3-benzodiazole trihydrochloride
• 别名: MCOPPB trihydrochloride

登记号

• CAS号: 1028969-49-4
• PubChem SID: 162037829
• PubChem CID: 25208093

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9504247
• LogD (pH = 7.4): -0.51542693
• Log P: 4.861521
• 摩尔折射率: 124.889 cm^3
• 极化性: 50.42628 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: Opioid recepotor

产品相关信息

• 成盐信息: trihydrochlorid

详细说明

Selleck Chemicals - S2223

Biological Activity:
MCOPPB trihydrochloride is a trihydrochloride form of MCOPPB that is a new nonpeptide nociceptin/orphanin FQ peptide (NOP)-receptor agonist with a pKi of 10.07 ± 0.01 for the human NOP receptor. MCOPPB exhibits anxiolytic effects with no effect on memory or locomotion. MCOPPB was regarded as one of the most potent, non-peptide NOP full agonists in vitro. MCOPPB has a high affinity for the human NOP receptor. MCOPPB has a high selectivity for the NOP receptor over other members of the opioid receptor family: 12-, 270- and >1000-fold more selective for the NOP receptor than for the micro-, kappa-, and delta-receptor, respectively. In an ex vivo binding study, MCOPPB (10 mg/kg, p.o.) inhibited signaling through the NOP receptor in the mouse brain, suggesting that MCOPPB penetrated into the brain after MCOPPB was orally administered. In the mouse Vogel conflict test, MCOPPB (10 mg/kg, p.o.) and diazepam (3 mg/kg, p.o.) elicited anxiolytic-like effects, although MCOPPB produced a bell-shaped response curve. MCOPPB at an oral dose of 10 mg/kg did not affect locomotor activity or memory, nor did MCOPPB contribute to ethanol-induced hypnosis. [1][2]References on MCOPPB 3HCl[1] J. Med. Chem, 2009, 52:610–625[2] J Pharmacol Sci, 2008, 106:361 – 368

参考文献

• Hayashi S et al. J Med Chem. 2009 Feb 12; 52(3):610-25.