기본 정보
- CAS
1370468-36-2- 표준 SMILES
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C- InChIKey
BVAZQCUMNICBAQ-PZHYSIFUSA-N- 분자식
- C49H55N9O7
- 평균 분자량
- 882 g/mol
- 단동위원소 질량
- 881.42244513
개요
Elbasvir is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a carbamate ester, a member of imidazoles, a ring assembly, an organic heterotetracyclic compound, a N-acylpyrrolidine and a L-valine derivative.
이름 및 식별자
- 우선 이름
- Elbasvir
- IUPAC
- methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
- 현지명
- 엘바스비르
- 영어명
- Elbasvir
- 분자식
- C49H55N9O7
- 분자량
- 882.02
이름 및 동의어
Elbasvir1370468-36-2MK-8742MK 8742632L571YDKMK8742CHEBI:132967methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamateelbasvirummethyl N-((2S)-1-((2S)-2-(5-((6S)-3-(2-((2S)-1-((2S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazin-10-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamateRefChem:136463DTXCID9082534
이름 더 보기
엘바스비르AlbasvirD6-ElbasvirMK-8742 ElbasvirElbasvir/MK-8742Elbasvir, 10 mM in DMSOdimethyl ((2s,2's)-((2s,2's)-(((s)-6-phenyl-6h-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1h-imidazole-2,5-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate
물성
구조 계산 물성
- XLogP
- 6.7
- 극성 표면적
- 189 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,680
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antiviral Agents; NS5A Inhibitors
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 33 mg/ml; · DMF: 33 mg/ml; DMSO: 20 mgm/l; Ethanol: 33 mg/ml; Ethanol:PBS (pH 7.2)(1:2): 0.33 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 11.22 · 11.22±0.46(Predicted)
- 색상
- White to yellow
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 35 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAquatic Chronic 1 (100%)
독성 정보
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H226
화학 및 산업
약리 정보
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Protein BindingElbasvir is more than 99.9% bound to plasma proteins. It binds both human serum albumin and α1-acid glycoprotein.
PharmacodynamicsElbasvir is classified as a direct-acting antiviral (DAA) and prevents viral replication in HCV genotypes 1a, 1b, and 4.
Mechanism of Action
Elbasvir is an inhibitor of the HCV non-structural protein 5A. While the precise role of this protein is unknown, it is essential to viral replication and virion assembly.[synthesis] Potential modes of action of NS5A inhibitors like elbasvir include blocking signaling interactions, redistribution of NS5A from the endoplasmic reticulum to the surface of lipid droplets, and modification of the HCV replication complex. Computational target-based _in silico_ research suggests that elbasvir may carry activity at several proteins required for replication of SARS-CoV-2 - namely RNA-dependent RNA polymerase, helicase, and papain-like proteinase - although specific activity has yet to be affirmed by follow-up clinical studies.
Biological Half-LifeThe geometric mean apparent terminal half-life for elbasvir is 24 hours in HCV-infected subjects.
Metabolism/MetabolitesElbasvir is partially eliminated by oxidative metabolism meditated by CYP3A. No circulating metabolites of elbasvir have been detected in human plasma.
FDA Pharmacological Classification
632L571YDK
ELBASVIR
Established Pharmacologic Class [EPC] - Hepatitis C Virus NS5A Inhibitor
Mechanisms of Action [MoA] - Breast Cancer Resistance Protein Inhibitors
Elbasvir is a Hepatitis C Virus NS5A Inhibitor. The mechanism of action of elbasvir is as a Breast Cancer Resistance Protein Inhibitor.
Absorption, Distribution and Excretion
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