(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; (2Z)-but-2-enedioic acid

• ChemBase编号: 72607
• 分子式: C21H20ClNO5
• 平均质量: 401.8402
• 单一同位素质量: 401.10300043
• SMILES: c12c([C@@H]3[C@@H](c4c(O1)ccc(c4)Cl)CN(C3)C)cccc2.C(=O)(O)/C=C\C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
• InChIKey: GMDCDXMAFMEDAG-CHHFXETESA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; (2Z)-but-2-enedioic acid
• IUPAC传统名: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; maleic acid
• 别名: Saphris; Asenapine maleate

登记号

• CAS号: 85650-56-2
• PubChem SID: 162037532
• PubChem CID: 6917875

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9322492
• LogD (pH = 7.4): 3.4735167
• Log P: 3.7246065
• 摩尔折射率: 81.6499 cm^3
• 极化性: 31.63231 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: 5-HT; adrenergic receptor; Dopamine Receptor

产品相关信息

• 成盐信息: maleate

详细说明

Selleck Chemicals - S1283

Research Area: Neurological Disease
Biological Activity:
Asenapine is a new atypical antipsychotic developed for the treatment of schizophrenia and acute mania associated with bipolar disorder.Asenapine shows high affinity (pKi) for numerous receptors, including the serotonin 5-HT1A (8.6), 5-HT1B (8.4), 5-HT2A (10.2), 5-HT2B (9.8), 5-HT2C (10.5), 5-HT5A (8.8), 5-HT6 (9.5), and 5-HT7 (9.9) receptors, the adrenergic α1 (8.9), α2A (8.9), α2B (9.5), and α2C (8.9) receptors, the dopamine D1 (8.9), D2 (8.9), D3 (9.4), and D4 (9.0) receptors, and the histamine H1 (9.0) and H2 (8.2) receptors. Asenapine behaves as an antagonist at all receptors. [1]

参考文献

• http://www.rxlist.com/saphris-drug.htm