SCH 546738

COA

级别和纯度:

≥98%

CAS编号: 906805-42-3
分子式: C₂₃H₃₁Cl₂N₇O
分子量: 492.46
PubChem编号: 11995774

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货号 (SKU)	包装规格	是否现货
S649861-5mg	5mg	期货
S649861-10mg	10mg	期货
S649861-50mg	50mg	期货

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Class A GPCR (8201) CXCR (82) GPCR/G Protein (3179) Immunology/Inflammation (1938)

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基本描述

英文别名	HY-10017 \| AKOS016005318 \| 3-Amino-6-chloro-5-((3S)-4-(1-((4-chlorophenyl)methyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide \| SCHEMBL12910889 \| SCH 546738 \| UNII-RKR7RH5HBE \| 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidi
规格或纯度	≥98%
英文名称	SCH 546738
生化机理	SCH 546738 是一种强效、具有口服活性和非竞争性的 CXCR3 拮抗剂，经多次实验测定，SCH 546738 与人类 CXCR3 受体结合的亲和力常数（K i）为 0.4 nM。
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	SCH 546738 is a potent, orally active and non-competitive CXCR3 antagonist, the affinity constant ( K i ) of SCH 546738 binding to human CXCR3 receptor is determined to be 0.4 nM in multiple experiments. In Vitro The affinity of SCH 546738 binding to human CXCR3 receptor is determined by competition binding analysis using 35 S radiolabeled SCH 535390 (a sulfonamide analog of the CXCR3 compound series with a K d of 0.6 nM) as a competitive tracer. In addition, SCH 546738 displaces radiolabeled CXCL10 and CXCL11 from human CXCR3 with IC 50 ranging from 0.8 to 2.2 nM in a non-competitive manner. SCH 546738 potently and specifically inhibits CXCR3-mediated chemotaxis in human activated T cells with IC 90 about 10 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo SCH 546738 has strong cross-species activities with IC 50 of 1.3 nM, 6.4 nM, 5.9 nM and 4.2 nM in inhibiting the binding of [ 125 I]hCXCL10 to CXCR3 of monkey, dog, mouse and rat origin, respectively. SCH 546738 is a selective and potent CXCR3 antagonist with a good PK for in vivo studies . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Human CXCR3 0.4 nM (Ki)
纯度	≥98%

关联靶点（人）

CXCR3 Tchem CXC 趋化因子受体 3 型(C-X-C chemokine receptor type 3) (3 活性数据)

点击查看靶蛋白信息： CXCR3

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

KCNH2 Tclin HERG (29587 活性数据)

点击查看靶蛋白信息： KCNH2

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

CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 活性数据)

点击查看靶蛋白信息： CXCR3

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）

Rattus norvegicus (775804 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

分子类型	小分子
IIUPAC Name	3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
INCHI	1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
InChi Key	UYDYJFWSPRQEAX-KRWDZBQOSA-N
Smiles	CCC1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
Isomeric SMILES	CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)N)N
PubChem CID	11995774
分子量	492.46

化学和物理性质

溶解性	DMSO : 4.5 mg/mL (9.14 mM; Need ultrasonic) H2O : 1 mg/mL (2.03 mM; ultrasonic and warming and heat to 80°C)
分子量	492.400 g/mol
XLogP3	4.100
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	6
精确质量Exact Mass	491.197 Da
单同位素质量Monoisotopic Mass	491.197 Da
拓扑极表面积Topological Polar Surface Area	105.000 Å²
重原子数Heavy Atom Count	33
形式电荷Formal Charge	0
复杂度Complexity	642.000
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	1
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

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