2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 154350
• 分子式: C27H24BrN3O2
• 平均质量: 502.40236
• 单一同位素质量: 501.10518902
• SMILES: CC(C)Oc1cccc(c1)n1c(nc2ccccc2c1=O)CCc1c[nH]c2c1cc(cc2)Br
• Canonical SMILES: CC(Oc1cccc(c1)n1c(CCc2c[nH]c3c2cc(Br)cc3)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
• InChIKey: KUECXUACQOYKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[3-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-isopropoxyphenyl)quinazolin-4-one
• 别名: 2-[2-(5-Bromo-1H-indol-3-yl)ethyl]-3-[3-(1-methylethoxy )phenyl]-4-(3H)-quinazolinone; LY225910

登记号

• CAS号: 133040-77-4
• MDL号: MFCD00907856
• PubChem SID: 162248489
• PubChem CID: 4355450

理论计算性质

• Acid pKa: 16.918728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.4172096
• LogD (pH = 7.4): 6.4172096
• Log P: 6.4172096
• 摩尔折射率: 135.727 cm^3
• 极化性: 52.004513 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: off-white powder
• 闪点: 337 - 405 °C; 638.6 - 761 °F

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H413
• GHS警示性声明: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H24BrN3O2

详细说明

Sigma Aldrich - L2545

Biochem/physiol Actions
Cholecystokinin is expressed in the gastrointestinal tract and the central nervous system. Cholecystokinin receptor type 2 (CCK2) is a GPCR that is highly expressed in brain and spinal cord. CCK2 is implicated in many brain processes, including mood, anxiety, and pain, through its modulation of GABA neurotransmission.LY225910 is a potent, selective CCK2 antagonist. LY225910 blocks agonism of CCK2 by CCK-8S, the peptide agonist. LY225910 has been measured in multiple systems, including GABA efflux from cortical cultures, depolarization of spinal cord neurons (via potassium conductance), modulation of excitatory postsynaptic potentials (EPSPs) in nucleus accumbens slices, and enhancement of morphine analgesia.