(3Z)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 154736
• 分子式: C15H13ClN2O
• 平均质量: 272.72952
• 单一同位素质量: 272.07164073
• SMILES: Cc1cc([nH]c1/C=C\1/c2cc(ccc2NC1=O)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)/C(=C/c1[nH]c(cc1C)C)/C(=O)N2
• InChI: InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)
• InChIKey: XLBQNZICMYZIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one; 5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: (3Z)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one; 5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
• 别名: SU-5614; (3Z)-5-Chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-1,3-dihydro-2H-indol-2-one; SU5614

登记号

• CAS号: 1055412-47-9
• MDL号: MFCD08443928
• PubChem SID: 162248874
• PubChem CID: 6536806

理论计算性质

• Acid pKa: 11.265742
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.582142
• LogD (pH = 7.4): 3.5820866
• Log P: 3.5821428
• 摩尔折射率: 79.3633 cm^3
• 极化性: 28.905022 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: orange powder

安全信息

• 德国WGK号: 3
• 危险公开号: 53
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H13ClN2O

详细说明

Sigma Aldrich - PZ0150

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
SU5614 is a FMS-like tyrosine kinase 3 (FLT3) inhibitor; selective inhibitor of VEGF and PDGF receptor tyrosine kinases.

Toronto Research Chemicals - S688035

SU5614 is a FMS-like tyrosine kinase 3 (FLT3) inhibitor; selective inhibitor of VEGF and PDGF receptor tyrosine kinases.

参考文献

• Sun, L., et al.: J. Med. Chem., 41, 2588 (1998)
• Knowles, P., et al.: J. Biol. Chem., 23, 23 (1998)
• Rizzi, E., et al.: Bioorg. Med. Chem. Lett., 17, 3962 (1998)