tert-butyl 2-{[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}acetate

• ChemBase编号: 154578
• 分子式: C18H21ClN2O4S
• 平均质量: 396.88834
• 单一同位素质量: 396.09105584
• SMILES: CC(C)(C)OC(=O)CN(Cc1ccc(cc1)Cl)Cc1ccc(s1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
• InChIKey: WYSLOKHVFKLWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}acetate
• IUPAC传统名: tert-butyl 2-{[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}acetate
• 别名: 1,1-Dimethylethyl N-[(4-chlorophenyl)methyl]-N-[(5-nitro-2-thienyl)methyl])glycinate; SR6452; GSK4112

登记号

• MDL号: MFCD12912412
• PubChem SID: 162248716
• PubChem CID: 50905018

理论计算性质

• LogD (pH = 7.4): 4.93889
• Log P: 4.939859
• 摩尔折射率: 102.0519 cm^3
• 极化性: 39.422432 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8689265

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: off-white to tan powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 41-43
• 安全公开号: 26-36/37/39
• GHS危险品标识: GHS05; GHS08
• GHS警示词: Danger
• GHS危险声明: H318-H334
• GHS警示性声明: P261-P280-P305 + P351 + P338-P342 + P311
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H21ClN2O4S

详细说明

Sigma Aldrich - G0673

Biochem/physiol Actions
GSK4112 is a rev-erbα, (orphan nuclear receptor NR1D1) agonist, the first agent able to reset the circadian clock in a phase-dependent manner. Rev-erbα impacts the precision of the circadian clock by repressing target gene activities with the help of a nuclear receptor co-repressor complex (NCoR) and HDAC3. GSK4112 competes with heme (rev-erb′s natural ligand) and enhances co-repressor complex recruitment and thus, repression of transcription. suggests that pharmacological modulation through Rev-erb may provide new routes to treat metabolic diseases, especially disorders of adipogenesis regulated by rev-erba.1