Daltroban
BM-13505 · DALTROBAN · SKF-96148 · Daltroban USP/EP/BP · DatelliptiumChloride · Daltroban >98% (HPLC) · Daltroban, 10 mM in DMSO · 4-[2-(4-Chlorobenzene-sulfonamido)ethyl]benzeneacetic acid
식별자 및 물리적 특성
| CAS No. | 79094-20-5 |
|---|---|
| 분자식 | C16H16ClNO4S |
| 평균 분자량 | 353.8 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 91.9 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 23 |
| 형식 전하 | 0 |
| 복잡도 | 475 |
| 녹는점 | 132.5-137.4 °C(lit.) |
| 끓는 점 | 555.3±60.0 °C(Predicted) |
| 밀도 | 1.378±0.06 g/cm3(Predicted) |
| 저장 조건 | Store at -20°C |
| 용해도 | DMSO: 22mg/mL,에 용해됨 |
| pKa(산도 계수) | 4.33±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| 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 |
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
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.
용도
Daltroban can be used as a2 receptor to target adipose-derived stem cell for treating ischemic diseases.