4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• ChemBase编号: 154930
• 分子式: C24H19N3O6
• 平均质量: 445.42416
• 单一同位素质量: 445.12738534
• SMILES: Cc1cc(c(cc1C)[N+](=O)[O-])c1ccc(o1)/C=C\1/C(=NN(C1=O)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1cc(C)c(cc1[N+](=O)[O-])C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)
• InChIKey: HEKJYZZSCQBJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; 4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
• IUPAC传统名: 4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxopyrazol-1-yl)benzoic acid; 4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• 别名: 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid; C646; C646

登记号

• CAS号: 328968-36-1
• MDL号: MFCD01784780
• PubChem SID: 162249068
• PubChem CID: 1285941

理论计算性质

• Acid pKa: 3.9841263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3083024
• LogD (pH = 7.4): 1.6649263
• Log P: 4.83303
• 摩尔折射率: 120.7026 cm^3
• 极化性: 45.70647 Å^3
• 极化表面积: 126.25 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: >25 mg/mL
• 外观: red to brown powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50
• 安全公开号: 61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Histone Acetyltransferase

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C24H19N3O6

详细说明

Sigma Aldrich - SML0002

Biochem/physiol Actions
C646 is a competitive histone acetyltransferase (HAT) p300/CBP inhibitor with a Ki of 400 nM and is selective versus other acetyltransferases.