Grazoprevir hydrate

COA

级别和纯度:

≥99%

CAS编号: 1350462-55-3
分子式: C₃₈H₅₂N₆O₁₀S
分子量: 784.92
EC号: 808-306-3
PubChem编号: 71576667

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货号 (SKU)	包装规格	是否现货
G647134-1mg	1mg	期货
G647134-5mg	5mg	期货
G647134-10mg	10mg	期货
G647134-50mg	50mg	期货
G647134-100mg	100mg	期货

查看相关系列

Amino Acid/Protein Metabolism (4559) Anti-infection (2804) HCV (160) HCV Protease (26) Metabolic Enzyme/Protease (4889) SARS-CoV冠状病毒 (200) Virus (3767)

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基本描述

别名	格拉瑞韦水合物
英文别名	4O2AB118LA \| CYCLOPROPANECARBOXAMIDE, N-((((1R,2R)-2-(5-(3-HYDROXY-6-METHOXY-2-QUINOXALINYL)PENTYL)CYCLOPROPYL)OXY)CARBONYL)-3-METHYL-L-VALYL-(4R)-4-HYDROXY-L-PROLYL-1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-, CYCLIC (1->2)-ETHER, HYDRATE (1:1), (1R,2S)-
规格或纯度	≥99%
英文名称	Grazoprevir hydrate
生化机理	Grazoprevir hydrate（MK-5172 hydrate）是一种丙型肝炎病毒 NS3/4a 蛋白酶选择性抑制剂，对不同基因型和耐药变体具有广泛的活性，其 K i s 为 0.01 nM（gt1b）、0.01 nM（gt1a）、0.08 nM（gt2a）、0.15 nM（gt2b）和 0.90 nM（gt3a）、
储存温度	-20°C储存
运输条件	超低温冰袋运输
作用类型	抑制剂
产品介绍	Grazoprevir hydrate (MK-5172 hydrate) is a selective inhibitor of Hepatitis C virus NS3/4a protease with broad activity across genotypes and resistant variants, with K i s of 0.01 nM (gt1b), 0.01 nM (gt1a), 0.08 nM (gt2a), 0.15 nM (gt2b), 0.90 nM (gt3a), respectively Grazoprevir hydrate inhibits SARS-CoV-2 3CL pro activity In Vitro In biochemical assays, Grazoprevir (MK-5172) is effective against a panel of major genotypes and variants engineered with common resistant mutations, with K i of 0.01±<0.01 nM (gt1b), 0.01±0.01 nM (gt1a), 0.08±0.02 nM (gt2a), 0.15±0.06 nM (gt2b), 0.90±0.2 nM (gt3a), 0.07±0.01 nM (gt1b R155K ), 0.14±0.03 nM (gt1b D168V ), 0.30±0.04 nM (gt1b D168Y ), 5.3±0.9 nM (gt1b A156T ), and 12±2 nM (gt1b A156V ), respectively. In the replicon assay, Grazoprevir demonstrates subnanomolar to low-nanomolar EC 50 s against genotypes 1a, 1b, and 2a, with EC 50 s of 0.5±0.1 nM, 2±1 nM, and 2±1 nM for gt1b con1 , gt1a, and gt2a, respectively. Grazoprevir is potent against a panel of HCV replication mutants NS5A (Y93H) (EC 50 =0.7±0.3 nM), NS5B nucleosides (S282T) (EC 50 =0.3±0.1 nM), and NS5B (C316Y) (EC 50 =0.4±0.2). Grazoprevir (MK-5172) maintains the excellent potency against the gt 3a enzyme as well as a broad panel of mutant enzymes, has excellent potency in the replicon system [gt1b IC 50 (50% NHS)=7.4 nM; gt1a IC 50 (40% NHS)=7 nM], and shows excellent rat liver exposure. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo Grazoprevir (MK-5172) demonstrates efficacy in vivo against chronic-HCV-infected chimpanzees . When dosed to dogs, Grazoprevir (MK-5172) shows low clearance of 5 mL/min/kg and a 3 h half-life after iv dosing and has good plasma exposure (AUC=0.4 μM h) after a 1 mg/kg oral dose. Dog liver biopsy studies showed that the liver concentration of Grazoprevir after the 1 mg/kg oral dose is 1.4 μM at the 24 h time point. Similar to its behavior in rats, Grazoprevir demonstrates effective partitioning into liver tissue and maintains high liver concentration, relative to potency, 24 h after oral dosing in dogs. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Ki: 0.01±<0.01 nM (gt1b), 0.01±0.01 nM (gt1a), 0.08±0.02 nM (gt2a), 0.15±0.06 nM (gt2b), 0.90±0.2 nM (gt3a)
纯度	≥99%

名称和识别符

EC号	808-306-3
分子类型	小分子
IIUPAC Name	(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;hydrate
INCHI	1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1
InChi Key	RXSARIJMSJWJLZ-CIAYNJNFSA-N
Smiles	CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1.O
Isomeric SMILES	CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1.O
关联CAS	1350462-55-3
PubChem CID	71576667
MeSH Entry Terms	cyclopropanecarboxamide, n-((((1r,2r)-2-(5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl)cyclopropyl)oxy)carbonyl)-3-methyl-l-valyl-(4R)-4-hydroxy-l-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1->2)-ether, (1R,2S)-;cyclopropanecarboxamide, N-(
分子量	784.92

化学和物理性质

溶解性	DMSO : 50 mg/mL (63.70 mM; Need ultrasonic)
分子量	784.900 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count	4
氢键受体数Hydrogen Bond Acceptor Count	12
可旋转键计数Rotatable Bond Count	8
精确质量Exact Mass	784.347 Da
单同位素质量Monoisotopic Mass	784.347 Da
拓扑极表面积Topological Polar Surface Area	205.000 Å²
重原子数Heavy Atom Count	55
形式电荷Formal Charge	0
复杂度Complexity	1580.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	7
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	2

安全和危险性（GHS）

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