3-[(1-methyl-1H-indol-3-yl)methylidene]-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one hydrochloride

• ChemBase编号: 154401
• 分子式: C17H14ClN3O
• 平均质量: 311.76556
• 单一同位素质量: 311.08253976
• SMILES: Cn1cc(c2c1cccc2)/C=C/1\c2c(cccn2)NC1=O.Cl
• Canonical SMILES: O=C1Nc2c(/C/1=C\c1cn(c3c1cccc3)C)nccc2.Cl
• InChI: InChI=1S/C17H13N3O.ClH/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16;/h2-10H,1H3,(H,19,21);1H
• InChIKey: GXUJPQDCLCDKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-indol-3-yl)methylidene]-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one hydrochloride
• IUPAC传统名: 3-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one hydrochloride
• 别名: 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one hydrochloride; GW441756 hydrochloride

登记号

• CAS号: 504433-24-3(freebase)
• MDL号: MFCD07370136
• PubChem SID: 24895126; 162248540
• PubChem CID: 71311857

理论计算性质

• Acid pKa: 10.1827545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7552888
• LogD (pH = 7.4): 2.7551591
• Log P: 2.755846
• 摩尔折射率: 83.1856 cm^3
• 极化性: 31.915184 Å^3
• 极化表面积: 46.92 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: H2O: soluble10 mg/mL
• 外观: powder, red
• 熔点: ≥270 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C17H13N3O · HCl

详细说明

Sigma Aldrich - G3420

Biochem/physiol Actions
Highly selective and potent TrkA kinase inhibitor. Orally active. IC50 = 2 nM
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline