Seratrodast
CS-324 · Bronic · aa-2414 · Seretra · Bronica · ABT-001 · Serabenast · CCRIS 8939
식별자 및 물리적 특성
| CAS No. | 112665-43-7 |
|---|---|
| 분자식 | C22H26O4 |
| 평균 분자량 | 354.4 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 4.4 |
|---|---|
| 극성 표면적 | 71.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 26 |
| 형식 전하 | 0 |
| 복잡도 | 633 |
| 녹는점 | 118-120°C |
| 끓는 점 | 522.3±49.0 °C(Predicted) |
| 밀도 | 1.140±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 4.76±0.10(Predicted) |
| 물리적 상태 | 노란색-주황색 고체. |
| 색상 | 옅은 주황색에서 노란색까지 |
| 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 |
화학적 성질
Pale Orange Solid
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | WGK 3 |
| RTECS 번호 | DA1600050 |
| 관세 코드 | 2918.30.3000 |
| 위험 등급 | Repr. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
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.