SC-236

4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

HCID 9865808

基本情報

CAS: 170569-86-5
標準SMILES: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
分子式: C16H11ClF3N3O2S
平均分子量: 401.8 g/mol
単同位体質量: 401.02126

概要

SC-236 is a potent, selective, orally active inhibitor of cyclooxygenase-2 (COX-2) that has been studied in cancer therapy, lower back pain, and inflammation,,,.

名称と識別子

優先名称: 4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
IUPAC: 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
現地名: SC-236
英語名: 4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
分子式: C16H11ClF3N3O2S
分子量: 401.79

名称と別名

170569-86-5SC-2364-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamideSC-58236SC2364-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide9HGW1H8S2MDTXSID804320824-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide4-(5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzene-1-sulfonamide

名称をさらに表示

4-[5-(4-クロロフェニル)-3-(トリフルオロメチル)-1H-ピラゾール-1-イル]ベンゼン-1-スルホンアミド4-[3-(トリフルオロメチル)-5-(4-クロロフェニル)-1H-ピラゾール-1-イル]ベンゼンスルホンアミド4-[5-(4-クロロフェニル)-3-(トリフルオロメチル)-1H-ピラゾール-1-イル]ベンゼンスルホンアミドSC 236 - SC 58236SC-236, 10 mM in DMSOSC-236,gastric,PPAR,cancer,ischemia,Liver,inhibit,allodynia,Inhibitor,fibrogenesis,neuroprotection,COX,Cyclooxygenase,Apoptosis,TNF-α,Peroxisome proliferator-activated receptors,fibrosis,SC236

SC58236RefChem:514631DTXCID80382912SC 236SC 58236CHEMBL282093BENZENESULFONAMIDE, 4-(5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-Benzenesulfonamide, 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-

データベース識別子

CAS: 170569-86-5
PubChem CID: 9865808
DTXSID: DTXSID80432082
ChEMBL: CHEMBL282093
UNII: 9HGW1H8S2M
EC Number: 687-421-9
Nikkaji: J881.718I

物性

構造計算による物性

XLogP: 3.7
極性表面積: 86.4 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 3
重原子数: 26
形式電荷: 0
複雑度: 583

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Solubilityinsoluble

物理化学的性質

融点: 146 · 146-148°C
沸点: 543.4 · 543.4±60.0 °C(Predicted)
比重(密度): 1.54 · 1.54±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 20 mg/mL · DMSO：>20mg/mL
外見: 粉
酸解離定数(Pka): 9.66 · 9.66±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: 1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccc(cc1)-n2nc(cc2-c3ccc(Cl)cc3)C(F)(F)F

化学的性質

化学的特性4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE is White Solid

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Mechanism of Action · 1 件

This drug is a selective inhibitor of the COX-2 enzyme,. COX-2 is expressed in the brain, in the kidney, in bone, and likely in the female reproductive system. Its expression at other sites is increased during inflammation, experimentally, in response to mitogenic stimuli. Growth factors, phorbol esters, and interleukin (IL)-1 stimulate the expression of COX-2 in fibroblasts, while endotoxin serves the same function in monocytes/macrophages. SC-236 works also directly through suppressing the nuclear translocation of RelA/p65, a transcription factor. SC-236 directly targets proteins that facilitate the nuclear translocation of NF-κB, an inflammatory signaling pathway,.

Biological Half-LifeLong plasma half-life.

MeSH Pharmacological ClassificationCompounds 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 · 3 件

用途選択的 COX-2 阻害剤です（IC50=0.005 μM（COX-2），17.8 μM（COX-1））。

用途選択的 COX-2 阻害剤です（IC50=0.005 μmol/l（COX-2），17.8 μmol/l（COX-1））。

使用4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE is a highly selective and potent cyclooxygenase-2 inhibitor which has been shown to induce apoptosis in gastric cells via down-regulation of Akt and then release of cytochrome c. Its anti-inflammatory ef fects allows for potential use in therapy for inflammatory allergic diseases.

サプライヤー42 社

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [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]

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 170569-86-5
標準SMILES: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: NSQNZEUFHPTJME-UHFFFAOYSA-N
分子式: C16H11ClF3N3O2S
平均分子量: 401.8 g/mol
単同位体質量: 401.02126

概要

SC-236 is a potent, selective, orally active inhibitor of cyclooxygenase-2 (COX-2) that has been studied in cancer therapy, lower back pain, and inflammation,,,.