基本情報
- CAS
88149-94-4- 標準SMILES
CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1- InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N- 分子式
- C17H12BrFO2S2
- 平均分子量
- 411.3 g/mol
- 単同位体質量
- 409.94461194
概要
DuP 697 is a member of thiophenes.
名称と識別子
- 優先名称
- 5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
- IUPAC
- 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
- 現地名
- 2-(4-フルオロフェニル)-3-[4-(メチルスルホニル)フェニル]-5-ブロモチオフェン
- 英語名
- DUP-697
- 分子式
- C17H12BrFO2S2
- 分子量
- 411.31
名称と別名
88149-94-4Dup 697MRWLZPOFPADTXSID502368575-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]thiopheneRefChem:913274DTXCID80159348dup-6975-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiopheneThiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)-CHEMBL42485
名称をさらに表示
5-ブロモ-2-(4-フルオロフェニル)-3-[4-(メチルスルホニル)フェニル]チオフェン2-(4-フルオロフェニル)-3-[4-(メチルスルホニル)フェニル]-5-ブロモチオフェン5-ブロモ-2-(4-フルオロフェニル)-3-(4-メチルスルホニルフェニル)チオフェンDUP6975-ブロモ-2-(4-フルオロフェニル)-3-(4-メタンスルホニルフェニル)チオフェンBFMeTDuP697,DuP 697DuP-697 Assay ReagentDuP-697, 10 mM in DMSOThiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-
Thiophene,5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-Thiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]- [CAS]SMR000466299SR-01000597563C17H12BRFO2S25-Bromo-2-(4-fluorophenyl)-3-(4-methysulfonylphenyl)thiopheneAJFTZWGGHJXZOB-UHFFFAOYSA-NUNII-MRWLZPOFPA
物性
構造計算による物性
- XLogP
- 5.3
- 極性表面積
- 70.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 491
物理化学的性質
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 54 mg/ml; · DMF: 54 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 15 mg/ml; Ethanol: 7 mg/ml
- 外見
- 白からオフホワイトの固体。
- 色
- White to off-white
安全と法規制
安全データ
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
応用分野
説明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.
使用DuP-697 is a thiophene that inhibits COX-2 and acts as a NSAID.
サプライヤー27 社
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
関連反応
3 件
化合物ノート
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