ダルトロバン
ダルトロバン · 4-[2-[[(4-クロロフェニル)スルホニル]アミノ]エチル]ベンゼン酢酸 · 塩化ダテリプチウム · 2-{4-[2-(4-クロロベンゼンスルホンアミド)エチル]フェニル}酢酸 · BM-13505 · DALTROBAN · SKF-96148 · Daltroban USP/EP/BP
識別子と物理属性
| CAS No. | 79094-20-5 |
|---|---|
| 分子式 | C16H16ClNO4S |
| 平均分子量 | 353.8 g/mol |
| 単同位体質量 | 353.04885667 g/mol |
| SMILES | O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 |
| InChIKey | IULOBWFWYDMECP-UHFFFAOYSA-N |
| PubChem CID | 54343 |
| ChEMBL | CHEMBL71685 |
| EC No. | 635-983-0 |
| DTXSID | DTXSID6046501 |
| 現地名 | ダルトロバン |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 91.9 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 7 |
| 重原子数 | 23 |
| 形式電荷 | 0 |
| 複雑度 | 475 |
| 融点 | 132.5-137.4 °C(lit.) |
| 沸点 | 555.3±60.0 °C(Predicted) |
| 密度 | 1.378±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Store at -20°C |
| 溶解度 | DMSO: 22 mg/mL、可溶 |
| pKa（酸解離定数） | 4.33±0.10(Predicted) |
| 外観・状態 | A solid |
| 色 | 白い |
| InChI | InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20) |
| InChIKey | IULOBWFWYDMECP-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(CCNS(C2=CC=C(Cl)C=C2)(=O)=O)C=C1 |
| CAS データベース | 79094-20-5(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36/37 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
Daltroban (BM 13505, SKF 96148), a specific thromboxane A2 receptor antagonist, was studied as an antithrombotic agent. Daltroban increases intracellular calcium in vascular smooth muscle cells. Daltroban shows a protective effect in reperfusion injury. The drug was licensed to Smith Kline Beecham and underwent phase III clinical trials in the UK and Germany as an antithrombotic agent but did not enter clinical trials in the USA. Besides, вaltroban was investigated in patients with an ischemic heart disorder. However, the development of daltroban has been discontinued.
使用
Daltroban can be used as a2 receptor to target adipose-derived stem cell for treating ischemic diseases.