Bictegravir, 人体免疫缺陷病毒 1 型整合酶抑制剂

COVID-19 Inhibitors

Moligand™

10mM in DMSO

CAS编号: 1611493-60-7
分子式: C₂₁H₁₈F₃N₃O₅
分子量: 449.38
PubChem编号: 90311989

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库存信息

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货号 (SKU)	包装规格	是否现货	价格	数量
B421941-1ml	1ml	现货

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Compound libraries (12326)

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基本描述

别名	比克替拉韦
英文别名	F0921-1055 \| 1611493-60-7 \| D10909 \| 8GB79LOJ07 \| BCP25703 \| GS 9883 \| J-517791 \| SOLUWJRYJLAZCX-LYOVBCGYSA-N \| Bictegravir [INN] \| BICTEGRAVIR [USAN] \| bictegravirum \| BICTEGRAVIR [WHO-DD] \| (2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,
规格或纯度	Moligand™, 10mM in DMSO
英文名称	Bictegravir
生化机理	Bictegravir（GS-9883）是一种新型、强效、每日一次、无促进作用的 HIV-1 整合酶抑制剂。
储存温度	-80℃储存
运输条件	超低温冰袋运输
作用类型	抑制剂
作用机制	人体免疫缺陷病毒 1 型整合酶抑制剂
产品介绍	Information Bictegravir (GS-9883) is a novel, potent, once-daily, unboosted inhibitor ofHIV-1 integrase. Targets HIV-1 integrase In vitro Bictegravir exhibits potent and selective in vitro antiretroviral activity in both T-cell lines and primary human T lymphocytes, with 50% effective concentrations ranging from 1.5 to 2.4 nM and selectivity indices up to 8,700 relative to cytotoxicity. Bictegravir inhibits the strand transfer activity with an IC50 of 7.5 ± 0.3 nM. Relative to its inhibition of strand transfer activity, Bictegravir is a much weaker inhibitor of 3\'-processing activity of HIV-1 integrase, with an IC50 of 241 ± 51 nM. Bictegravir potently inhibits HIV-1 replication in both MT-2 and MT-4 cells with EC50s of 1.5 and 2.4 nM, respectively, and selectivity indices (50% cytotoxic concentration [CC50]/EC50) of ∼6,800 in MT-2 cells and ∼1,500 in MT-4 cells.

产品属性

ALogP	2.7

关联靶点（人）

NR1I2 Tchem Pregnane X receptor (6667 活性数据)

点击查看靶蛋白信息： NR1I2

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

关联靶点（其它种属）

pol Human immunodeficiency virus type 1 integrase (9041 活性数据)

点击查看靶蛋白信息： pol

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

Human immunodeficiency virus 1 (70413 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	Journal	PubMed Id	doi	Assay Aladdin ID

int Integrase (4 活性数据)

点击查看靶蛋白信息： int

活性类型	Relation	Activity value	Units	Action Type	Journal	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

分子类型	小分子
IUPAC Name	(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
INCHI	InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
InChi Key	SOLUWJRYJLAZCX-LYOVBCGYSA-N
Canonical SMILES	C1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F
Isomeric SMILES	C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F
PubChem CID	90311989
分子量	449.38

化学和物理性质

敏感性	对湿度、光线敏感
分子量	449.400 g/mol
XLogP3	2.700
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	9
可旋转键计数Rotatable Bond Count	3
精确质量Exact Mass	449.12 Da
单同位素质量Monoisotopic Mass	449.12 Da
拓扑极表面积Topological Polar Surface Area	99.200 Å²
重原子数Heavy Atom Count	32
形式电荷Formal Charge	0
复杂度Complexity	912.000
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	3
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