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기본 정보
- CAS
131707-25-0- 표준 SMILES
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12- InChIKey
KCFYEAOKVJSACF-UHFFFAOYSA-N- 분자식
- C22H25BrN2O3S
- 평균 분자량
- 477.4 g/mol
- 단동위원소 질량
- 476.07693
이름 및 식별자
- 우선 이름
- Umifenovir
- IUPAC
- ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
- 영어명
- Arbidol
- 분자식
- C22H25BrN2O3S
- 분자량
- 477.41
이름 및 동의어
umifenovir131707-25-0ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate93M09WW4RUethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl esterDTXSID608950151H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl esterEthyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylatearbidoleumifenovirumethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
이름 더 보기
Ethyl 6-bromo-5-hydroxy-1-methyl-4-((dimethylamino)methyl)-2-[(phenylthio)methyl]-1H-indole-3-carboxylateArbidol2H6]-UmifenovirArbidol USP/EP/BPArbidol?(Umifenovir)Abbidore intermediate 6Arbidol Pills UmifenovirArbidol CAS NO.131707-25-0
RefChem:900994J05AX13DTXCID4013245741-methyl-2-((phenylthio)methyl)-3-carbethoxy-4-((dimethylamino)methyl)-5-hydroxy-6-bromoindoleUmifenovir [INN]ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylateMFCD01326495MLS000777586
데이터베이스 식별자
- CAS
131707-25-0- PubChem CID
- 131411
- DTXSID
DTXSID60895015- ChEMBL
CHEMBL1214598- ChEBI
CHEBI:134730- UNII
- 93M09WW4RU
- EC Number
- 814-571-6
- Nikkaji
- J439.246I
물성
구조 계산 물성보충 중
- XLogP
- 4.4
- 극성 표면적
- 80 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 546
물리화학적 성질
- 끓는 점
- 591.8 · 591.8±50.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 6.02 · 6.02±0.50(Predicted)
- 색상
- 옅은 갈색에서 밝은 갈색까지
- InChI
- InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
- InChIKey
- KCFYEAOKVJSACF-UHFFFAOYSA-N
- SMILES
- N1(C)C2=C(C(CN(C)C)=C(O)C(Br)=C2)C(C(OCC)=O)=C1CSC1=CC=CC=C1
화학 및 산업
응용 분야
개요Arbidol, or umifenovir, an indole-derivative with broad-spectrum activity against both enveloped and non-enveloped viruses,was initially approved in China and Russia for the treatment of influenza A and B.Arbidol is believed to block the entry of influenza virus (A and B) into the host cells by increasing the stability of the hemagglutinin (HA) and hampering low pH reorganizations necessary for fusion machinery of hemagglutinin with the membrane.Arbidol could interfere with advanced stages of the viral life cycle, in that it is capable of interacting with both viral proteins and lipids.Regarding its structure, the presence of amine in position 4 and the hydroxyl moiety in position 5 is crucial for its antiviral activity. It is reported that 40% of the drug could be excreted unchanged after the administration while its half-life is between 17 and 21h.
용도Umifenovir is an intermediate in synthesizing Arbidol Sulfoxide (A766005), a metabolite of Arbidol (A766000) which is a medicinal agent for treating viral infections.
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