RU-58841
4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
基本情報
- CAS
154992-24-2- 標準SMILES
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO- InChIKey
ARBYGDBJECGMGA-UHFFFAOYSA-N- 分子式
- C17H18F3N3O3
- 平均分子量
- 369.34 g/mol
- 単同位体質量
- 369.1300261
概要
a topically active non-steroidal antiandrogen; structure given in first source
名称と識別子
- 優先名称
- 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
- IUPAC
- 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
- 現地名
- RU-58841
- 英語名
- RU 58841
- 分子式
- C17H18F3N3O3
- 分子量
- 369.34
名称と別名
154992-24-2RU 58841RU-58841RU588410D8FJQ0ADW4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrileBenzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)-DTXSID20165781Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)-4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrileRefChem:912121DTXCID8088272
名称をさらに表示
4-[4,4-ジメチル-2,5-ジオキソ-3-(4-ヒドロキシブチル)イミダゾリジン-1-イル]-2-トリフルオロメチルベンゾニトリル4-[3-(4-ヒドロキシブチル)-4,4-ジメチル-2,5-ジオキソイミダゾリジン-1-イル]-2-(トリフルオロメチル)ベンゾニトリルPSK-3841HMR-3841CS-637RU 5884RU 58884154RU 58841Ru58841 CASRU 58841(RU-58841)
4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrileCHEMBL9337MFCD00925776PSK-3841; HMR-38414-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrileUNII-0D8FJQ0ADW
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 84.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 5
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 611
物理化学的性質
- 沸点
- 493.6 · 493.6±55.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39
- 貯蔵温度
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- 溶解性
- 33 mg/ml; · DMF: 33 mg/ml; DMSO: 25 mg/ml; Ethanol: 33 mg/ml; Ethanol:PBS(pH 7.2) (1:5): 0.16 mg/ml
- 外見
- Powder
- 酸解離定数(Pka)
- 15.09 · 15.09±0.10(Predicted)
- 色
- White to off-white
- InChI
- InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
- InChIKey
- ARBYGDBJECGMGA-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(N2C(=O)N(CCCCO)C(C)(C)C2=O)C=C1C(F)(F)F
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
- 注意喚起語
- 危険
- 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 H290
化学と産業
応用分野
説明RU-58841 is a non-steroidal antiandrogen that binds to the androgen receptor (Kd = 1.8, 1.1, 5.6, 1.3, and 1.4 nM for human, rat, mouse, hamster prostate, and hamster flank organ receptors, respectively). In vivo, topical administration of RU-58841 (1-100 μg per animal) reduces size of the flank organ without affecting sex organs in a dose-dependent manner in hamsters. It has no effect on sex organ weight in intact rats when administered percutaneously, subcutaneously, or orally at doses up to 1 mg per animal. RU-58841 (5% v/v) also induces hair regrowth in the bald frontal scalps of postpubertal stumptailed macaques, a model for male pattern baldness.
使用RU 58841, is a specific androgen receptor antagonist or anti-androgen, that has shown to have effect on hair growth.
調製方法
製造方法RU58841 is active against baldness and is commercially available. The previously reported synthesis uses phosgene, three discrete inert atmosphere steps and three steps that require flash chromatography. Our synthesis uses no phosgene, only one inert atmosphere step and does not require flash chromatography. Alternative synthesis of the anti-baldness compound RU58841
上流・下流製品情報
上流原料
関連反応
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