基本情報
- CAS
161582-11-2- 標準SMILES
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1- InChIKey
CMYCCJYVZIMDFU-UHFFFAOYSA-N- 分子式
- C23H27BrFNO2
- 平均分子量
- 448.4 g/mol
- 単同位体質量
- 447.12092
概要
Ro 48-8071 is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ether, a member of bromobenzenes, a tertiary amino compound, an aromatic ketone, an olefinic compound and a member of monofluorobenzenes. It is functionally related to a benzophenone. It is a conjugate base of a Ro 48-8071(1+).
名称と識別子
- 優先名称
- (4-Bromophenyl)(2-fluoro-4-((6-(methyl-2-propen-1-ylamino)hexyl)oxy)phenyl)methanone
- IUPAC
- (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
- 現地名
- Ro-48-8071
- 英語名
- (4-Bromophenyl)[3-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]-methanone
- 分子式
- C23H27BrFNO2
- 分子量
- 448.37
名称と別名
Ro 48-8071161582-11-2DTXSID90870077CHEBI:101064(4-bromophenyl)-(2-fluoro-4-(6-(methyl-prop-2-enylamino)hexoxy)phenyl)methanone(4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enylamino)hexoxy]phenyl]methanoneRefChem:906100DTXCID60817919(4-Bromophenyl)(2-fluoro-4-((6-(methyl-2-propen-1-ylamino)hexyl)oxy)phenyl)methanone[4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanoneRo-48-8071(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
名称をさらに表示
{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(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]methanoneMethanone, (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]-
物性
構造計算による物性
- XLogP
- 6.1
- 極性表面積
- 29.5 Ų
- 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
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 沸点
- 522.8 · 522.8±50.0 °C(Predicted)
- 比重(密度)
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2) (1:2): .25 mg/ml
- 酸解離定数(Pka)
- 8.88 · 8.88±0.50(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- 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
化学と産業
応用分野
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.
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