デフラザコート
(5'β)-21-アセチルオキシ-11β-ヒドロキシ-2'-メチルプレグナノ[17,16-d]オキサゾール-1,4-ジエン-3,20-ジオン · (5'β)-11β-ヒドロキシ-21-アセチルオキシ-2'-メチル-1,2,4,5-テトラデヒドロプレグナノ[17,16-d]オキサゾール-3,20-ジオン · デフラザコルト · デフラザコート · 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-ヒドロキシ-6,9,13-トリメチル-16-オキソ-5-オキサ-7-アザペンタシクロ[10.8.0.02,9.04,8.013,18]イコサ-6,14,17-トリエン-8-イル]-2-オキソエチル アセタート · (5′β)-11β-ヒドロキシ-21-アセチルオキシ-2′-メチル-1,2,4,5-テトラデヒドロプレグナノ[17,16-d]オキサゾール-3,20-ジオン · (5′β)-21-アセチルオキシ-11β-ヒドロキシ-2′-メチルプレグナノ[17,16-d]オキサゾール-1,4-ジエン-3,20-ジオン · Deflazacor
識別子と物理属性
| CAS No. | 14484-47-0 |
|---|---|
| 分子式 | C25H31NO6 |
| 平均分子量 | 441.5 g/mol |
| 単同位体質量 | 441.21513771 g/mol |
| SMILES | CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C |
| InChIKey | FBHSPRKOSMHSIF-GRMWVWQJSA-N |
| PubChem CID | 189821 |
| ChEMBL | CHEMBL1201891 |
| ChEBI | CHEBI:135720 |
| EC No. | 238-483-7 |
| DTXSID | DTXSID9020378 |
| 現地名 | デフラザコート |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 102 |
| 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 | 4 |
| 重原子数 | 32 |
| 形式電荷 | 0 |
| 複雑度 | 996 |
| 医薬品 | Pharmaceuticals -> SteroidsPharmaceuticals -> Listed in ZINC15 |
| Human Drugs | Breast FeedingLactationCorticosteroids, SystemicGlucocorticoidsAnti-Inflammatory AgentsFDA approved drugs -> Active ingredient |
| 融点 | >215 C255-256.5°C |
| Dissociation Constants | 5.52 |
| Collision Cross Section | 204.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9020378] |
| 比旋光度 | D +62.3° (c = 0.5 in chloroform) |
| 沸点 | 595.4±50.0 °C(Predicted) |
| 密度 | 1.41 |
| 貯蔵条件 | 2-8°C |
| 溶解度 | DMSO：20mg/mL以上 |
| pKa（酸解離定数） | 14.30±0.70(Predicted) |
| 外観・状態 | 粉 |
| 色 | 白から黄褐色 |
| Merck | 14,2862 |
| InChIKey | FBHSPRKOSMHSIF-UBRVQRTASA-N |
| SMILES | C12(C(COC(C)=O)=O)[C@]3(C)C(C4C([C@H](C3)O)[C@]3(C)C(=CC(C=C3)=O)CC4)CC1OC(C)=N2 |
化学的特性
Off-White to Pale Yellow Solid
安全性と法規制
| GHS 分類 | DangerH360 (77.4%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 31 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Repr. 1A (77.4%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)DeflazacortvNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| EPA Human Health Benchmarks for Pharmaceuticals | Deflazacort1.77.1The recommended oral dosage of deflazacort is approximately 0.9 mg/kg/day once daily. (LDD calculated assuming 80 kg adult.)Data used to generate the benchmarks include the following: Lowest Daily Dose (LDD): 72 mg/day, Lowest Therapeutic Dose (LTD): 0.9 mg/kg-day, and Screening Dose: 0.0003 mg/kg-day.6-Oct-21 |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | TU4157050 |
| 毒性 | LD50 orally in mice: 5200 mg/kg (Schiatti) |
| 税関コード | 29349990 |
| 安全措置（S） | 24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
Deflazacort is an antiinflammatory treatment of rheumatoid arthritis. Its antirheumatic potency i s similar to that of prednisone, while its hyperglycernic and calcium depleting effects are reportedly less.
使用
Deflazacort-d3, is the labeled analogue of Deflazacort (D228975), a systemic corticosteroid, and a derivative of prednisolone. Used for rheumatoid arthritis and lupus.