セラトロダスト
セラベナスト · セラトロダスト · rac-(R*)-ζ-(2,4,5-トリメチル-3,6-ジオキソ-1,4-シクロヘキサジエン-1-イル)ベンゼンヘプタン酸 · ブロニカ · rac-(R*)-7-(2,4,5-トリメチル-3,6-ジオキソ-1,4-シクロヘキサジエン-1-イル)-7-フェニルヘプタン酸 · セラトロダスト (JAN) · CS-324 · Bronic
識別子と物理属性
| CAS No. | 112665-43-7 |
|---|---|
| 分子式 | C22H26O4 |
| 平均分子量 | 354.4 g/mol |
| 単同位体質量 | 354.18310931 g/mol |
| SMILES | CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O |
| InChIKey | ZBVKEHDGYSLCCC-UHFFFAOYSA-N |
| PubChem CID | 2449 |
| ChEMBL | CHEMBL70972 |
| ChEBI | CHEBI:32126 |
| EC No. | 692-169-8 |
| DTXSID | DTXSID4021397 |
| 現地名 | セラトロダスト |
化学・物理的性質
| XLogP | 4.4 |
|---|---|
| 極性表面積 | 71.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 8 |
| 重原子数 | 26 |
| 形式電荷 | 0 |
| 複雑度 | 633 |
| 融点 | 118-120°C |
| 沸点 | 522.3±49.0 °C(Predicted) |
| 密度 | 1.140±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Store in freezer, under -20°C |
| 溶解度 | クロロホルム（微量）、メタノール（微量） |
| pKa（酸解離定数） | 4.76±0.10(Predicted) |
| 外観・状態 | 黄橙色の固体。 |
| 色 | 淡いオレンジから黄色 |
| Merck | 14,8459 |
| InChI | InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) |
| InChIKey | ZBVKEHDGYSLCCC-UHFFFAOYSA-N |
| SMILES | C1(C)C(=O)C(C)=C(C(C2=CC=CC=C2)CCCCCC(=O)O)C(=O)C=1C |
| CAS データベース | 112665-43-7(CAS DataBase Reference) |
化学的特性
Pale Orange Solid
安全性と法規制
| GHS 分類 | WarningH361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Repr. 2 (100%) |
| 水環境危害等級（WGK） | WGK 3 |
| RTECS 番号 | DA1600050 |
| 税関コード | 2918.30.3000 |
| 危険等級 | Repr. 2 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
トロンボキサンA2受容体拮抗薬気管支喘息の治療薬
説明
Seratrodast, a novel benzoquinone derivative, is the first thromboxane A2 (TxA2) receptor antagonist to reach the market. It is orally active for the treatment of bronchospastic disorders such as asthma. TxA2, a metabolite of the arachidonate cascade, is involved in several cardiovascular and respiratory diseases through its potent biological effects on platelet aggregation and constriction of vascular and respiratory smooth muscles. Seratrodast potently inhibits platelet aggregation and bronchoconstriction induced by a TxA2 mimic and by a variety of spasmogenic prostanoids including PGF2α, PGD2 and 9α,11β-PGF2. Seratrodast shows excellent efficacy in asthma and has been reported to be potentially useful in hyper-responsive disorder. The R-(+)- seratrodast was reported to be the active isomer.