기본 정보
- CAS
66898-62-2- 표준 SMILES
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21- InChIKey
ANMLJLFWUCQGKZ-UHFFFAOYSA-N- 분자식
- C21H13F3N2O4
- 평균 분자량
- 414.3 g/mol
- 단동위원소 질량
- 414.08274139
이름 및 식별자
- 우선 이름
- Talniflumate
- IUPAC
- (3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
- 현지명
- 탈니플루메이트
- 영어명
- Talniflumate
- 분자식
- C21H13F3N2O4
- 분자량
- 414.33
이름 및 동의어
Talniflumate66898-62-2SomalgenTalniflumatoBA 7602-06TalniflumatumDTXSID3046740Ba-7602-06JFK78S0U9SDTXCID1026740RefChem:8910403-oxo-1,3-dihydro-2-benzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)pyridine-3-carboxylate
이름 더 보기
탈니플루메이트ba7602-06Talniflumate, >=99%Talniflumate (BA 7602-06)TALNIFLUMATE(INTERMEDIATE)Talniflumate, 10 mM in DMSOphthalidyl2-(3-trifluoromethylanilino)nicotinate2-(α,α,α-Trifluoro-m-toluidino)nicotinic acid phthalidyl esterphthalidyl2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinate
LomucinTalniflumatum [INN-Latin]UNII-JFK78S0U9S3-Oxo-1,3-dihydroisobenzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)nicotinateMFCD00866135Phthalidyl 2-(3-trifluoromethylanilino)nicotinateBA7602-06; SomalgenNCGC00167754-01
데이터베이스 식별자
- CAS
66898-62-2- PubChem CID
- 48229
- DTXSID
DTXSID3046740- ChEMBL
CHEMBL1081506- ChEBI
CHEBI:91991- UNII
- JFK78S0U9S
- Nikkaji
- J19.136A
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 77.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 644
실험 및 물리화학적 성질
LogP4.47
Solubility5
Boiling Point454
Melting Point177
물리화학적 성질
- 녹는점
- 165 · 165-167°C
- 끓는 점
- 534.6 · 534.6±50.0 °C(Predicted)
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 저장 조건
- 4 °C · Store at +4°C
- 용해도
- 클로르포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 2.72 · 2.72±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 황백색에서 연한 노란색
- Merck
- 14 · 14,9044
- 안정성
- 산성에 민감하고 수분에 민감함
- InChI
- InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
- InChIKey
- ANMLJLFWUCQGKZ-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- rtecs
- QT2999200
- 독성
- LD50 orally in rats: 12000 mg/kg (Los)
- HS 번호
- 2933.39.9200
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Protein BindingNiflumic acid, the active form of Talniflumate, is weak acid that is strongly bound to plasma proteins. Bioavailability was 100% in a study of 12 volunteers. It is a weak acid, strongly bound to plasma proteins.
Pharmacodynamics
Talniflumate is metabolized to its prodrug, niflumic acid, which has several pharmacodynamic effects. Firstly, it blocks synthesis of mucin. Secondly, talniflumate blocks prostaglandin synthesis by cyclooxygenases, which aids in pain and inflammation management.
Mechanism of Action
Talniflumate is a strong and selective inhibitor of core mucin-synthesizing enzyme GCNT3 (core 2 b-1,6 N-acetylglucosaminyltransferase). Talniflumate decreases gene expression of GCNT3 and production of mucins in vivo and in vitro. Talniflumate improves response of pancreatic tumors to gefitinib (chemotherapy drug). Talniflumate is a strong calcium-activated chloride channel (CaCC) blocker.
Biological Half-LifeApproximately 2h in 12 subjects
Metabolism/MetabolitesExtensive liver metabolism.
Absorption, Distribution and Excretion
In 12 subjects after a single oral administration, total plasma clearance of the main metabolite, niflumic acid, averaged 45 ml/min giving a distribution volume of 0.12 l/kg on average.
This drug undergoes extensive first pass effect.
응용 분야
용도Talniflumate is a nonaspirin and nonsteroidal anti-inflammatory drug.
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