Aplaviroc hydrochloride, C-C 趋化因子受体 5 型拮抗剂

COA

级别和纯度:

≥99%

CAS编号: 461023-63-2
分子式: C₃₃H₄₄ClN₃O₆
分子量: 614.17
PubChem编号: 6918686

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货号 (SKU)	包装规格	是否现货
A648809-1mg	1mg	期货
A648809-5mg	5mg	期货
A648809-10mg	10mg	期货
A648809-25mg	25mg	期货

查看相关系列

Anti-infection (2804) CCR (85) Class A GPCR (8201) GPCR/G Protein (3179) HIV (248) Immunology/Inflammation (1938) Virus (3767)

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基本描述

别名	盐酸阿普拉韦罗
英文别名	ONO-4128 \| Tox21_300211 \| UNII-8YYQ7W3Z76 \| Aplaviroc HCl \| 1,2-Dithiole-3-thione, 4-phenyl- \| HY-17450A \| Maybridge1_000088 \| Benzoic acid, 4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9- triazaspiro(5.5)undec-9-yl)methyl)phenoxy)-,
规格或纯度	≥99%
英文名称	Aplaviroc hydrochloride
生化机理	盐酸阿普拉韦罗（AK 602）是一种 SDP 衍生物，是一种 CCR5 拮抗剂，对 HIV-1 Ba-L 、HIV-1 JRFL 和 HIV-1 MOKW 的 IC 50 s 为 0.1-0.4 nM。
储存温度	2-8°C储存,干燥
运输条件	冰袋运输
作用类型	拮抗剂
作用机制	C-C 趋化因子受体 5 型拮抗剂
产品介绍	Aplaviroc (AK 602) hydrochloride, a SDP derivative, is a CCR5 antagonist, with IC 50 s of 0.1-0.4 nM for HIV-1 Ba-L , HIV-1 JRFL and HIV-1 MOKW . In Vitro Aplaviroc exerts potent activity against three wild-type R5 HIV-1 strains (HIV-1 Ba-L , HIV-1 JRFL and HIV-1 MOKW ) with IC 50 values of 0.1 to 0.4 nM. Aplaviroc is substantially more potent than two previously published CCR5 inhibitors, E921/TAK-779 and AK671/SCH-C. Aplaviroc suppresses the infectivity and replication of two HIV-1 MDR variants, HIV-1 MM and HIV-1 JSL , at extremely low concentrations (IC 50 values of 0.4 to 0.6 nM). Aplaviroc binds to CCR5 with high affinity. The K d values thus determined for Aplaviroc, E913, E921/TAK-779, and AK671/SCH-C are 2.9±1.0, 111.7±3.5, 32.2±9.6, and 16.0±1.5 nM, respectively. Aplaviroc potently blocks rgp120/sCD4 binding to CCR5 with an IC 50 value of 2.7 nM. These results suggest that the potent activity of Aplaviroc against R5 HIV-1 stems from its binding to ECL2B and/or its vicinity with high affinity, resulting in inhibition of gp120/CD4 binding to CCR5. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo The concentration of Aplaviroc (AK602) reached the maximal concentration immediately after intraperitoneal administration and decreased rapidly. Aplaviroc (AK602, 60 mg/kg, bid, daily) suppresses R5 HIV-1 viremia in hu-PBMC-NOG mice. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: hu-PBMC-NOG mice. Dosage: 60 mg/kg. Administration: Single intraperitoneal administration, bid, daily. Result: The numbers of CD4 + cells/μL in saline-treated mice were significantly less than those of AK602-treated, ddI-treated, or uninfected mice. Form:Solid IC50& Target:HIV-1 Ba-L 0.4 nM (IC 50 ) HIV-1 JRFL 0.1 nM (IC 50 ) HIV-1 MOKW 0.2 nM (IC 50 ) CCR5
纯度	≥99%

关联靶点（人）

CCR5 Tclin CC 趋化因子受体 5 型(C-C chemokine receptor type 5) (5 活性数据)

点击查看靶蛋白信息： CCR5

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 活性数据)

点击查看靶蛋白信息： CXCR4

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

CCR5 Tclin C-C chemokine receptor type 5 (5640 活性数据)

点击查看靶蛋白信息： CCR5

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 活性数据)

点击查看靶蛋白信息： CYP2D6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 活性数据)

点击查看靶蛋白信息： CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 活性数据)

点击查看靶蛋白信息： CYP3A4

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

Caco-2 (12174 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

关联靶点（其它种属）

Salmonella typhimurium (15756 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

Canis familiaris (36305 活性数据)

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

Rattus norvegicus (775804 活性数据)

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

Human immunodeficiency virus 1 (70413 活性数据)

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

Rhesus monkey (3147 活性数据)

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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

分子类型	小分子
IIUPAC Name	4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
INCHI	1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1
InChi Key	QNNBMSGFNQRUEH-PQQSRXGVSA-N
Smiles	CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O.Cl
Isomeric SMILES	CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O.Cl
关联CAS	461023-63-2
PubChem CID	6918686
分子量	614.17

化学和物理性质

溶解性	DMSO : 200 mg/mL (325.64 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
分子量	614.200 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count	4
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	10
精确质量Exact Mass	613.292 Da
单同位素质量Monoisotopic Mass	613.292 Da
拓扑极表面积Topological Polar Surface Area	119.000 Å²
重原子数Heavy Atom Count	43
形式电荷Formal Charge	0
复杂度Complexity	915.000
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	2

安全和危险性（GHS）

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