S-(2,1,3-benzothiadiazol-4-yl)-3-oxo-3-[4-(pyridin-4-yl)piperazin-1-yl]propane-1-sulfonamido hydrate

• ChemBase编号: 154562
• 分子式: C18H22N6O4S2
• 平均质量: 450.53508
• 单一同位素质量: 450.11439521
• SMILES: c1cc2c(c(c1)S(=O)(=O)NCCC(=O)N1CCN(CC1)c1ccncc1)nsn2.O
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCNS(=O)(=O)c1cccc2c1nsn2.O
• InChI: InChI=1S/C18H20N6O3S2.H2O/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15;/h1-5,7-8,20H,6,9-13H2;1H2
• InChIKey: NURHGMDBQMBSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(2,1,3-benzothiadiazol-4-yl)-3-oxo-3-[4-(pyridin-4-yl)piperazin-1-yl]propane-1-sulfonamido hydrate
• IUPAC传统名: S-(2,1,3-benzothiadiazol-4-yl)-3-oxo-3-[4-(pyridin-4-yl)piperazin-1-yl]propane-1-sulfonamido hydrate
• 别名: CID24768606; ML012; N-(3-oxo-3-(4-(pyridine-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide hydrate; N-[3-oxo-3-[4-(4-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide hydrate; VU0255035 hydrate

登记号

• CAS号: 1135243-19-4(anhydrous)
• MDL号: MFCD16875440
• PubChem SID: 162248700
• PubChem CID: 71311902

理论计算性质

• Acid pKa: 9.190108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1604921
• LogD (pH = 7.4): -0.021156615
• Log P: 0.42253295
• 摩尔折射率: 110.3863 cm^3
• 极化性: 43.346012 Å^3
• 极化表面积: 108.39 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: >5 mg/mL
• 外观: yellow powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H20N6O3S2 · xH2O

详细说明

Sigma Aldrich - V3765

Biochem/physiol Actions
VU0255035 is the first highly selective antagonist at the orthosteric site of the M1 receptor (75-fold selective for M1 relative to other muscarininc subtypes and devoid of activity at other GPCRs, ion channels, transporters and kinases). There are no highly selective M1 muscarinic receptor antagonists. The existing non-selective drugs do not permit direct evaluation of the role of M1 receptors in CNS fucntions and do not premit therapeutic targeting of M1 receptors in various disease states in which M1 receptors are implicated (epilepsy, Parkinson′s disease, attention and cognitive disorders, dystonia, etc).