(4-Bromophenyl)(2-fluoro-4-((6-(methyl-2-propen-1-ylamino)hexyl)oxy)phenyl)methanone
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]- · Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]-
식별자 및 물리적 특성
| CAS No. | 161582-11-2 |
|---|---|
| 분자식 | C23H27BrFNO2 |
| 평균 분자량 | 448.4 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 6.1 |
|---|---|
| 극성 표면적 | 29.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 12 |
| 무거운 원자 수 | 28 |
| 형식 전하 | 0 |
| 복잡도 | 468 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 522.8±50.0 °C(Predicted) |
| 밀도 | 1.235±0.06 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| 용해도 | DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 30 mg/mlEthanol:PBS (pH 7.2) (1:2): .25 mg/ml |
| pKa(산도 계수) | 8.88±0.50(Predicted) |
안전 및 규제
| 신호 어 | Danger |
|---|---|
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H225 |
용도
개요
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.
용도
Ro 48-8071 is an inhibitor of oxidosqualene cyclase.