Baloxavir marboxil, 聚合酶酸性蛋白抑制剂

抗病毒抑制剂

Moligand™

≥97%

CAS编号: 1985606-14-1
分子式: C₂₇H₂₃F₂N₃O₇S
分子量: 571.55
PubChem编号: 124081896
PubChem SID: 504772997

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货号 (SKU)	包装规格	是否现货
B413378-1mg	1mg	现货
B413378-5mg	5mg	现货
B413378-10mg	10mg	现货
B413378-25mg	25mg	现货
B413378-50mg	50mg	现货
B413378-100mg	100mg	现货
B413378-250mg	250mg	现货

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Anti-infection (2825) Influenza Virus (253)

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基本描述

别名	巴洛沙韦酯
英文别名	F0001-1475 \| S033188 \| S-033188 \| {[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxy}methyl methyl carbonate \| baloxavir
规格或纯度	Moligand™, ≥97%
英文名称	Baloxavir marboxil
生化机理	巴洛沙韦 marboxil 是一种帽子内切酶抑制剂，是一种抗病毒药物。
储存温度	-20°C储存,充氩
运输条件	超低温冰袋运输
作用类型	抑制剂
作用机制	聚合酶酸性蛋白抑制剂
产品介绍	Information Baloxavir marboxil Baloxavir marboxil, a cap-endonuclease inhibitor, is an antiviral drug. In vivo Single-dose oral baloxavir marboxil is well tolerated, had a favorable safety profile, and has favorable pharmacokinetic characteristics, including a long half-life, supporting single oral dosing. In nonclinical studies, baloxavir marboxil is a prodrug and is converted to an active form, baloxavir acid, by hydrolysis. After single oral administration in rats and monkeys, plasma concentrations of baloxavir marboxil are below the lower limit of quantification (LLOQ) at all sampling points, and area under the plasma concentration-time curve of baloxavir acid increased dose proportionally. The major excretion route of radioactivity is via fecal excretion, whereas urinary excretion was low in rats and monkeys. Baloxavir marboxil has shown therapeutic activity in preclinical models of influenza A and B virus infections, including strains resistant to current antiviral agents. In murine models of seasonal influenza and avian influenza A(H5N1) or A(H7N9), orally administered baloxavir is associated with rapid reductions in pulmonary viral loads and decreased mortality.

产品属性

ALogP	2.602
Rotatable Bond	6

关联靶点（其它种属）

Influenza A virus (11224 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

PA Polymerase acidic protein (806 活性数据)

点击查看靶蛋白信息： PA

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

PubChem SID	504772997
分子类型	小分子
IUPAC Name	[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
INCHI	InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1
InChi Key	RZVPBGBYGMDSBG-GGAORHGYSA-N
Canonical SMILES	COC(=O)OCOC1=C2C(=O)N3CCOCC3N(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
Isomeric SMILES	COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
PubChem CID	124081896
分子量	571.55

化学和物理性质

溶解性	Solubility (25°C) In vitro DMSO: 100 mg/mL (174.96 mM); Ethanol: 7 mg/mL (12.24 mM); Water: Insoluble;
DMSO(mg / mL) Max Solubility	100
DMSO(mM) Max Solubility	174.962820400665
Water(mg / mL) Max Solubility	＜1
分子量	571.600 g/mol
XLogP3	3.800
氢键供体数Hydrogen Bond Donor Count	0
氢键受体数Hydrogen Bond Acceptor Count	12
可旋转键计数Rotatable Bond Count	6
精确质量Exact Mass	571.122 Da
单同位素质量Monoisotopic Mass	571.122 Da
拓扑极表面积Topological Polar Surface Area	123.000 Å²
重原子数Heavy Atom Count	40
形式电荷Formal Charge	0
复杂度Complexity	1090.000
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	2
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	1

安全和危险性（GHS）

象形图	GHS09
危险声明	H411: 对水生生物有毒并具有长期持续影响
预防措施声明	P273: 避免释放到环境中。 P501: 将内容物/容器处理到。。。 P391: 收集溢出物

SDS英文版

质量标准

Purity(HPLC area)	97-100（%）
NMR Spectrum 1H	Conforms to structure

质量标准

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找到7个结果

批号(Lot Number)	证书类型	日期	货号
H2219082	分析证书	22-06-18	B413378
H2219083	分析证书	22-06-18	B413378
H2219084	分析证书	22-06-18	B413378
H2219087	分析证书	22-06-18	B413378
H2219088	分析证书	22-06-18	B413378
H2219089	分析证书	22-06-18	B413378
H2219090	分析证书	22-06-18	B413378

参考文献

1. Ivashchenko AA, Mitkin OD, Jones JC, Nikitin AV, Koryakova AG, Ryakhovskiy A, Karapetian RN, Kravchenko DV, Aladinskiy V, Leneva IA et al.. (2020) Non-rigid Diarylmethyl Analogs of Baloxavir as Cap-Dependent Endonuclease Inhibitors of Influenza Viruses.. J Med Chem, 63 (17): (9403-9420). [PMID:32787099]
2. Takashita E, Morita H, Ogawa R, Nakamura K, Fujisaki S, Shirakura M, Kuwahara T, Kishida N, Watanabe S, Odagiri T. (2018) Susceptibility of Influenza Viruses to the Novel Cap-Dependent Endonuclease Inhibitor Baloxavir Marboxil.. Front Microbiol, 9 (3026). [PMID:30574137]
3. Abraham GM, Morton JB, Saravolatz LD. (2020) Baloxavir: A Novel Antiviral Agent in the Treatment of Influenza.. Clin Infect Dis, 71 (7): (1790-1794). [PMID:32020174]

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