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

HCID 9865808
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
170569-86-5
표준 SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey
NSQNZEUFHPTJME-UHFFFAOYSA-N
분자식
C16H11ClF3N3O2S
평균 분자량
401.8 g/mol
단동위원소 질량
401.02126

개요

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,,,.

이름 및 식별자

우선 이름
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
IUPAC
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
영어명
4-[5-(4-CHLOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
분자식
C16H11ClF3N3O2S
분자량
401.79

이름 및 동의어

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
이름 더 보기
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]-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.7
극성 표면적
86.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
7
회전 가능 결합 수
3
무거운 원자 수
26
형식 전하
0
복잡도
583

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Solubilityinsoluble

물리화학적 성질

녹는점
146 · 146-148°C
끓는 점
543.4 · 543.4±60.0 °C(Predicted)
밀도
1.54 · 1.54±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
20 mg/mL · DMSO: >20mg/mL
물리적 상태
가루
산도 계수 (pKa)
9.66 · 9.66±0.10(Predicted)
색상
흰색에서 황백색까지
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

화학적 성질

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

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk
3
ridadr
UN 2811 6.1 / PGIII
risk_code
25
hazard_code
T
safety_code
45
Hazard Classifications
Acute Tox. 3 Oral
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Mechanism of Action · 1건

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.
응용 분야 · 1건

용도4-[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.

공급사42 곳

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]
United Life Science020-82099279 18988968278 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海楼岚生物科技有限公司021-52996696,15000506266 15000506266
上海泽涵生物医药科技有限公司021-61350663 13052117465 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
风咏生物(AbMole)021-10000000 13000000000 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
上海芮晖化工科技有限公司021-31433387 15618786686 · [email protected]
上海超岚化工科技中心QQ:65489617 13301690235 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
陕西爱施达尔生物科技有限公司18682931470; 18682931470 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
上海杰瑞兴生物医药科技有限公司17521512546 17721492509 · [email protected]
长沙福臻生物科技有限公司15111215862 18229892877 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU CLAP TECHNOLOGY CO.,LTD86-571-88216897,88216896 13588875226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海安毕达生物科技有限公司021-61629020 18201956406 · [email protected]
南京毕科生物科技有限公司025-58906079 17352406906 · [email protected]
济南九黎生物科技有限公司15865264761 · [email protected]

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