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기본 정보
- CAS
1350462-55-3- 표준 SMILES
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1- InChIKey
OBMNJSNZOWALQB-NCQNOWPTSA-N- 분자식
- C38H50N6O9S
- 평균 분자량
- 766.9 g/mol
- 단동위원소 질량
- 766.33599818
개요
Grazoprevir is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (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 protease inhibitor. It is a carbamate ester, a lactam, an aromatic ether, a quinoxaline derivative, a member of cyclopropanes, an azamacrocycle and a N-sulfonylcarboxamide.
이름 및 식별자
- 우선 이름
- Grazoprevir
- IUPAC
- (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
- 현지명
- MK5172수화물
- 영어명
- MK 5172 hydrate
- 분자식
- C38H50N6O9S.H2O
- 분자량
- 784.91868
이름 및 동의어
Grazoprevir1350514-68-9MK5172MK-5172 ANHYDROUS(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamideCHEBI:132975DTXSID50159234MK-5172 MONOHYDRATEDTXSID00159229grazoprevirum(1R,18R,20R,24S,27S)-24-tert-butyl-N-((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl)-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo(24.2.1.03,12.05,10.018,20)nonacosa-3,5(10),6,8,11-pentaene-27-carboxamideRefChem:782705
이름 더 보기
MK5172수화물AnapivirMK5172 hydrateMK 5172 hydrateMK-5172 (hydrate)Grazoprevir hydrate (MK-5172 hydrate)MK5172 HYDRATEMK 5172 HYDRATE(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide Hydrate
물성
구조 계산 물성보충 중
- XLogP
- 4.7
- 극성 표면적
- 204 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,580
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antiviral Agents; Protease Inhibitors
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 50 mg/mL · DMSO : 50 mg/mL (63.70 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
- 물리적 상태
- 가루
- 색상
- White to off-white
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P319, 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 CategoriesSTOT RE 2 (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 H373
화학 및 산업
약리 정보
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Protein BindingGrazoprevir is more than 98.8% bound to plasma proteins. It binds both human serum albumin and α1-acid glycoprotein.
PharmacodynamicsGrazoprevir is classified as a direct-acting antiviral (DAA) and prevents viral replication in HCV genotypes 1a, 1b, and 4.
Mechanism of Action
Grazoprevir is a second generation NS3/4a protease inhibitor used to inhibit viral HCV replication. NS3/4a protease is an integral part of viral replication and mediates the cleavage the virally encoded polyprotein to mature proteins (NS3, NS4A, NS4B, NS5A and NS5B). Grazoprevir inhibits the NS3/4protease enzymes of HCV genotype 1a, 1B, and 4 with IC50 values of 7pM, 4pM, and 62pM, respectively.
Biological Half-LifeThe geometric mean apparent terminal half-life for Grazoprevir is 31 hours in HCV-infected subjects.
Metabolism/MetabolitesGrazoprevir is partially eliminated by oxidative metabolism meditated by CYP3A. No circulating metabolites of have been detected in human plasma.
FDA Pharmacological Classification
8YE81R1X1J
GRAZOPREVIR ANHYDROUS
Mechanisms of Action [MoA] - HCV NS3/4A Protease Inhibitors
Established Pharmacologic Class [EPC] - Hepatitis C Virus NS3/4A Protease Inhibitor
Mechanisms of Action [MoA] - Breast Cancer Resistance Protein Inhibitors
Mechanisms of Action [MoA] - Cytochrome P450 3A Inhibitors
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
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