5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
BFMeT · DUP-697 · DuP697,DuP 697 · DuP-697 Assay Reagent · DuP-697, 10 mM in DMSO · 5-BROMO-2-(4-FLUOROPHENYL)-3-(4-(METHYLSULFONYL)PHENYL)THIOPHENE · Thiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-
식별자 및 물리적 특성
| CAS No. | 88149-94-4 |
|---|---|
| 분자식 | C17H12BrFO2S2 |
| 평균 분자량 | 411.3 g/mol |
| 단동위원소 질량 | 409.94461194 g/mol |
| SMILES | CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 |
| InChIKey | AJFTZWGGHJXZOB-UHFFFAOYSA-N |
| PubChem CID | 3177 |
| ChEMBL | CHEMBL42485 |
| ChEBI | CHEBI:4720 |
| DTXSID | DTXSID50236857 |
화학 및 물리적 성질
| XLogP | 5.3 |
|---|---|
| 극성 표면적 | 70.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 23 |
| 형식 전하 | 0 |
| 복잡도 | 491 |
| 저장 조건 | 2-8°C |
| 용해도 | DMF: 54 mg/mlDMF:PBS (pH 7.2) (1:1): 0.5 mg/mlDMSO: 15 mg/mlEthanol: 7 mg/ml |
| 물리적 상태 | 흰색 내지 회백색 고체. |
| 색상 | White to off-white |
안전 및 규제
| 위험 문구(R) | 36/37/38 |
|---|---|
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
용도
개요
DuP-697 is a member of the diaryl heterocycle group of selective COX-2 inhibitors which includes MK-966 (rofecoxib), SC-58125, and celecoxib. DuP-697 is a potent and time-dependent inhibitor of COX-2. When tested on isolated recombinant enzymes, DuP-697 is at least 50 times more potent in the inhibition of COX-2 than COX-1. The IC50 values for human recombinant COX-2 are 80 and 40 nM at 5 and 10 minutes, respectively. The IC50 for the inhibition of human recombinant COX-1 after the same time intervals is 9 μM. DuP-697 also attenuates the COX-1 inhibitory activity of non-selective COX inhibitors such as indomethacin.
용도
DuP-697 is a thiophene that inhibits COX-2 and acts as a NSAID.