기본 정보
- CAS
265114-23-6- 표준 SMILES
COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F- InChIKey
KYXDNECMRLFQMZ-UHFFFAOYSA-N- 분자식
- C16H13ClFN3O3S
- 평균 분자량
- 381.8 g/mol
- 단동위원소 질량
- 381.03501818
개요
Cimicoxib is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug and a cyclooxygenase 2 inhibitor. It is a member of imidazoles, a sulfonamide, an aromatic ether, an organochlorine compound and an organofluorine compound.
이름 및 식별자
- 우선 이름
- Cimicoxib
- IUPAC
- 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
- 영어명
- 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonam ide
- 분자식
- C16H13ClFN3O3S
- 분자량
- 381.81
이름 및 동의어
Cimicoxib265114-23-6CimalgexUR-88804-(4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl)benzenesulfonamideW7FHJ107MCCimicoxib (ema epar: veterinary)4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamideCHEBI:76127DTXSID30181093cimicoxibum4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl)benzene-1-sulfonamide
이름 더 보기
UR8880Propyphenazone-dUR-8880 (Cimicoxib)trade name: CimalgexCimicoxib, 10 mM in DMSO4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonam ide4-(4-chloro-5-(3-fluoro-4-Methoxyphenyl)-1H-iMidazol-1-yl)benzene sulfonaMide
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzene-1-sulfonamideRefChem:126164DTXCID40103584Cimicoxib [INN]4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamideCHEMBL435381UR 8880;UR-8880;UR8880Benzenesulfonamide, 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]-
데이터베이스 식별자
- CAS
265114-23-6- PubChem CID
- 213053
- DTXSID
DTXSID30181093- ChEMBL
CHEMBL435381- ChEBI
CHEBI:76127- UNII
- W7FHJ107MC
- EC Number
- 642-922-1
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 95.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 553
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Animal DrugsEMA approved medicines: Veterinary medicine
물리화학적 성질
- 녹는점
- 211 · 211-212 °C
- 끓는 점
- 593.1 · 593.1±60.0 °C(Predicted)
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- DMSO(적게), 메탄올(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.78 · 9.78±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
- InChIKey
- KYXDNECMRLFQMZ-UHFFFAOYSA-N
- SMILES
- C1(S(N)(=O)=O)=CC=C(N2C=NC(Cl)=C2C2=CC=C(OC)C(F)=C2)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P308+P316, P317, P318, P319, P321, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
약리 정보
ATC CodeQM - Musculo-skeletal system
Mechanism of Action
Depression and schizophrenia are inflammatory diseases. Increased levels of pro-inflammatory cytokines and prostaglandin E (PGE) have repeatedly been described in major depression. COX-2 inhibitors inhibit production of both. Cimicoxib is a selective COX-2 inhibitor. The mechanism by which some COX-2 inhibitors work in depression could be linked to their anti-inflammatory mechanisms.
응용 분야
개요Cimicoxib is a non-steroidal anti-inflammatory drug (NSAID) that inhibits COX-2 selectively over COX-1 (IC50s = 0.005 and 3.3 μM, respectively). It inhibits paw swelling by 93% in a rat model of adjuvant-induced arthritis when administered at a dose of 1 mg/kg. Cimicoxib (3 mg/kg, p.o.) inhibits carrageenan-induced decreases in paw withdrawal latency in the hot plate test in a rat model of hyperalgesia. Formulations containing cimicoxib have been used in the treatment of pain and inflammation associated with osteoarthritis or surgery in dogs.
용도Cimicoxib is a long-acting COX-2 Inhibitor and is developed as a non-steroidal anti-inflammatory veterinary drug used to treat dogs with inflammation and pain associated with osteoarthritis.
공급사23 곳
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [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]
北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
成都塞欧斯医药科技有限公司028-64971018 18108168130
陕西爱施达尔生物科技有限公司18682931470; 18682931470 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [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]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [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 13675144456 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
추가 설명
정의4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonam ide is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associat d with osteoarthritis in dogs.
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