Ro-48-8071
{6-[4-(4-ブロモベンゾイル)-3-フルオロフェノキシ]ヘキシル}(メチル)(プロパ-2-エン-1-イル)アミン · 2-フルオロ-4-[6-(アリルメチルアミノ)ヘキシルオキシ]-4′-ブロモベンゾフェノン · Ro-48-8071 · 2-フルオロ-4-[[6-[アリル(メチル)アミノ]ヘキシル]オキシ]-4′-ブロモベンゾフェノン · RO 48-8071 · (4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]methanone · (4-Bromophenyl)[3-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]-methanone · Methanone, (4-broMophenyl)[2-fluoro-4-[[6-(Methyl-2-propenylaMino)hexyl]oxy]phenyl]-
識別子と物理属性
| CAS No. | 161582-11-2 |
|---|---|
| 分子式 | C23H27BrFNO2 |
| 平均分子量 | 448.4 g/mol |
| 単同位体質量 | 447.12092 g/mol |
| SMILES | C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1 |
| InChIKey | CMYCCJYVZIMDFU-UHFFFAOYSA-N |
| PubChem CID | 1949 |
| ChEMBL | CHEMBL304858 |
| ChEBI | CHEBI:101064 |
| DTXSID | DTXSID90870077 |
| 現地名 | Ro-48-8071 |
化学・物理的性質
| XLogP | 6.1 |
|---|---|
| 極性表面積 | 29.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 12 |
| 重原子数 | 28 |
| 形式電荷 | 0 |
| 複雑度 | 468 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 522.8±50.0 °C(Predicted) |
| 密度 | 1.235±0.06 g/cm3(Predicted) |
| 貯蔵条件 | 2-8°C |
| 溶解度 | DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 30 mg/mlEthanol:PBS (pH 7.2) (1:2): .25 mg/ml |
| pKa（酸解離定数） | 8.88±0.50(Predicted) |
安全性と法規制
| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225 |
|---|
用途
説明
Oxidosqualene cyclase (OSC) is a microsomal enzyme that catalyzes the cyclization of monooxidosqualene to lanosterol in the cholesterol synthetic pathway. Ro 48-8071 is an inhibitor of oxidosqualene cyclase (OSC) that has low-density lipoprotein (LDL) cholesterol lowering activity similar to the 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) inhibitor simvastatin. It inhibits OSC from human liver microsomes and HepG2 cells with IC50 values of approximately 6.5 nM and 1.5 nM, respectively. Ro 48-8071 lowered LDL cholesterol ~40% in hamsters at a dose of 150 μg/kg without affecting high-density lipoprotein levels and with no sign of liver toxicity. Ro 48-8071 increases cytochrome P3A mRNA and protein levels in primary rat and murine hepatocyte cultures with a maximal effect at 30 μM.
使用
Ro 48-8071 is an inhibitor of oxidosqualene cyclase.