2-[(4-ethoxyphenyl)methyl]-4-{2-methylimidazo[1,2-a]pyridin-3-yl}-1,3-thiazole

• ChemBase编号: 154758
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: CCOc1ccc(cc1)Cc1nc(cs1)c1c(nc2n1cccc2)C
• Canonical SMILES: CCOc1ccc(cc1)Cc1scc(n1)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H19N3OS/c1-3-24-16-9-7-15(8-10-16)12-19-22-17(13-25-19)20-14(2)21-18-6-4-5-11-23(18)20/h4-11,13H,3,12H2,1-2H3
• InChIKey: CBKFVRMNQUKWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethoxyphenyl)methyl]-4-{2-methylimidazo[1,2-a]pyridin-3-yl}-1,3-thiazole
• IUPAC传统名: 2-[(4-ethoxyphenyl)methyl]-4-{2-methylimidazo[1,2-a]pyridin-3-yl}-1,3-thiazole
• 别名: N-(4-ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-thiazolamine; JK184

登记号

• CAS号: 315703-52-7
• PubChem SID: 162248896
• PubChem CID: 71311961

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4359038
• LogD (pH = 7.4): 3.6555946
• Log P: 3.6593304
• 摩尔折射率: 100.7524 cm^3
• 极化性: 39.49043 Å^3
• 极化表面积: 39.42 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: ≥20 mg/mL
• 外观: off-white to light brown powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41
• 安全公开号: 26-36
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18N4OS

详细说明

Sigma Aldrich - J4205

Biochem/physiol Actions
JK184 is a Hedgehog signaling pathway antagonist. JK184 blocks sonic hedgehog induced Gli transcription with an IC50 of 30 nM, and disrupts hedgehog signalling by inhibition of alcohol dehydrogenase 7 and depolymerization of mirotubules.