8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 2415
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: c1(O)c2nc(C)[nH]c(=O)c2ccc1
• Canonical SMILES: Cc1nc2c(O)cccc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
• InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-hydroxy-2-methyl-3H-quinazolin-4-one
• 别名: 8-Hydroxy-2-methylquinazolin-4[3H]-one; NU-1025; NU1025; NSC 696807; 8-Hydroxy-2-methyl-4(3H)-quinazolinone

登记号

• CAS号: 90417-38-2
• MDL号: MFCD00942555
• PubChem SID: 24724555; 46508590; 160965866
• PubChem CID: 63306

理论计算性质

JChem

• Acid pKa: 7.6533265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46680883
• LogD (pH = 7.4): 0.2789856
• Log P: 0.4698752
• 摩尔折射率: 49.3708 cm^3
• 极化性: 17.457506 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.48
• LOG S: -2.23
• 溶解度: 1.04e+00 g/l

分子性质

理化性质

• 溶解度: DMSO: soluble >20 mg/mL; Ethanol; Ethyl Acetate; H2O: insoluble; Methanol
• 外观: off-white solid; Off-White to Pale Yellow Solid
• 熔点: >250°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: mouse ... Parp2(11546)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C9H8N2O2

详细说明

DrugBank - DB02690

Drug information: experimental

Sigma Aldrich - N7287

Biochem/physiol Actions
NU-1025 is a PARP inhibitor.

Toronto Research Chemicals - H948330

A potent inhibitor of poly (ADP-ribose) polymerase (PARP). Ki and IC50 values are 48 and 400 nM respectively.

参考文献

• Griffin, R.J., et al.: J. Med. Chem., 41, 5247 (1998)
• De Soto, J., et al.: Int. J. Biol. Sci., 2, 179 (1998)