기본 정보
- CAS
31430-15-6- 표준 SMILES
COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1- InChIKey
CPEUVMUXAHMANV-UHFFFAOYSA-N- 분자식
- C16H12FN3O3
- 평균 분자량
- 313.28 g/mol
- 단동위원소 질량
- 313.08626942
개요
Flubendazole is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.
이름 및 식별자
- 우선 이름
- Flubendazole
- IUPAC
- methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
- 영어명
- Flubendazole
- 분자식
- C16H12FN3O3
- 분자량
- 313.28
이름 및 동의어
Flubendazole31430-15-6FlubendazolFlubendazolumR 17,889Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamateDTXSID8023058R 17899NSC-313680(5-(4-Fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl esterR8M46911LRCarbamic acid, (5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl)-, methyl ester
이름 더 보기
Flubendazole Polymorph BR-17899R 17889FLUMOXALFLUBENOLFLUVERNALFLUMOXANEfluvermalFlubenvet
Methyl N-(5-(p-fluorobenzoyl)-2-benzimidazolyl)carbamateR-17889R-17,889CHEBI:77095fluoromebendazolemethyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamatemethyl N-(5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl)carbamateZELCOM
데이터베이스 식별자
- CAS
31430-15-6- PubChem CID
- 35802
- DTXSID
DTXSID8023058
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 84.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 454
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Antiparasitic products, insecticides and repellents -> Antiprotozoals
Animal Drugs
Pharmaceuticals -> UK Veterinary Medicines Directorate List
Pharmaceuticals -> Animal Drugs -> Approved in Taiwan
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point> 260
Collision Cross Section177.36 Ų [M-H]-
물리화학적 성질
- 녹는점
- 290 °C · 290°C
- 밀도
- 1.372 · 1.3720 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 물, 알코올 및 염화메틸렌에 거의 녹지 않습니다.
- 산도 계수 (pKa)
- 10.66 · 10.66±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- Merck
- 14 · 14,4118
- 주요 응용
- 법의학 및 독성학의약품(소분자)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 23.8% (5 of 21) of reports.
Warning
H361 (66.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 21 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationFlubendazole: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Carbamic acid, [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]-,methyl ester: Environment tier I assessment
Hazard Classes and CategoriesRepr. 2 (66.7%)
안전 데이터
- wgk
- 2
- rtecs
- DD6497500
- 독성
- LD50 in mice, rats, guinea pigs (mg/kg): >2560 orally (Thienpont)
- HS 번호
- 29339900
- risk_code
- 22
- safety_code
- 44
- 기존화학 물질
- KE-17007
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
ATC Code
P - Antiparasitic products, insecticides and repellents
QP - Antiparasitic products, insecticides and repellents
Mechanism of Action
Flubendazole is a benzimidazole that inhibits microtubule function by binding tubulin and inhibiting tubulin polymerization. It binds to the colchicine-binding site of the tubulin protein, located at the interface of the alpha (α) and beta (β) tubulin heterodimer.
MeSH Pharmacological ClassificationSubstances used in the treatment or control of nematode infestations. They are used also in veterinary practice.
용도 및 제조
Use Classification
Veterinary Drug -> ANTHELMINTHIC_AGENT -> JECFA Functional Classes
Veterinary Drug -> ANTHELMINTHIC_AGENT -> JECFA Functional Classes
Veterinary Drug -> ANTHELMINTHIC_AGENT -> JECFA Functional Classes
Pharmaceuticals -> Animal Drugs -> Approved in Taiwan
응용 분야
개요Flubendazole is a benzimidazole carbamate anthelmintic. It completely eliminates larvae in a mouse model of A. cantonensis infection and exhibits a mean larval reduction of 100% in a T. spiralis infection model when administered at doses of 5 and 50 mg/kg per day, respectively. Flubendazole inhibits mammalian tubulin polymerization (IC50 = 2.5 μM) and inhibits binding of [3H]mebendazole to H. contortus L3 larval tubulin (IC50 = 0.17 μM). Flubendazole also inhibits the proliferation of BT-549, SK-BR-3, MDA-MB-231, and MCF-7 breast cancer cells (IC50s = 0.72, 1.51, 1.75, and 5.51 μM, respectively) and reduces tumor growth in an MDA-MB-231 mouse xenograft model when administered at a dose of 25 mg/kg.
용도An anthelmintic.
일반 설명Flubendazol is a broad spectrum anthelmintic, which belongs to the class of compounds known as benzimidazoles. It can be widely used in veterinary and human medicine. It mainly finds applications in deworming poultry, swine, dogs and cats.
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