NF-56-EJ40

COA

级别和纯度:

≥99%

CAS编号: 2380230-73-7
分子式: C₂₇H₂₉N₃O₃
分子量: 443.54
PubChem编号: 138811017

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库存信息

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货号 (SKU)	包装规格	是否现货
N648126-5mg	5mg	期货
N648126-10mg	10mg	期货
N648126-50mg	50mg	期货

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Class A GPCR (8201) GPCR/G Protein (3179) Succinate Receptor 1 (5)

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基本描述

规格或纯度	≥99%
英文名称	NF-56-EJ40
生化机理	NF-56-EJ40 是一种强效、高亲和力和高选择性的人 SUCNR1（GPR91）拮抗剂，IC 50 为 25 nM，K i 为 33 nM，对大鼠 SUCNR1 几乎没有活性。NF-56-EJ40 与人源化大鼠 SUCNR1 具有很高的亲和力，其 K i 值为
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	NF-56-EJ40 is a potent, high-affinity, and highly selective human SUCNR1 (GPR91) antagonist with an IC 50 of 25 nM and a K i of 33 nM, and shows almost no activity towards rat SUCNR1 . NF-56-EJ40 has high affinity for humanized rat SUCNR1 with a K i value of 17.4 nM In Vitro NF-56-EJ40 is bound deep inside the hydrophobic pocket, with the acid group coordinated by the hydroxyl groups of the conserved residues Y83 2.64 and Y30 1.39 on one side, and R281 7.39 on the other side. The conserved E18 1.27 is predicted to form an additional hydrogen bond to the piperazine ring of NF-56-EJ40. E22 1.31 and N274 7.32 in human SUCNR1 are replaced by K181.31 and K269 7.32 in rat SUCNR1. These two amino acid exchanges could prevent the binding of NF-56-EJ40 to rat SUCNR1 owing to steric hindrance. Radioligand-binding studies with human SUCNR1 showed partial agreement with our homology model: the Y30 1.39 F mutant of human SUCNR1, shows reduced binding of NF-56-EJ40. Similar effects are observed with the E18 1.27 K and E18 1.27 R mutants, probably owing to steric clashes of the Lys and Arg residues with NF-56-EJ40 and the loss of a hydrogen bond to its piperazine ring. Human SUCNR1 residues are introduced into rat SUCNR1 to form the double mutant K18 1.31 E/K269 7.32 N (hereafter denoted humanized rat SUCNR1) ( K i of 17.4 nM and 33.5 nM for human and humanized rat SUCNR1, respectively). NF-56-EJ40 increases the thermal stability of both humanized rat SUCNR1 and human SUCNR1, but not that of rat SUCNR1. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:SUCNR1 (GPR91)
纯度	≥99%

关联靶点（人）

SUCNR1 Tchem 琥珀酸受体 1(Succinate receptor 1) (1 活性数据)

点击查看靶蛋白信息： SUCNR1

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

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	未知
IIUPAC Name	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
INCHI	1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
InChi Key	UTWXDNZWMQAUKL-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC=C4CC(=O)O
Isomeric SMILES	CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC=C4CC(=O)O
PubChem CID	138811017
分子量	443.54

化学和物理性质

溶解性	DMSO : 5 mg/mL (11.27 mM; Need ultrasonic) H2O : 4.55 mg/mL (10.26 mM; ultrasonic and adjust pH to 9 with NaOH)
分子量	443.500 g/mol
XLogP3	1.200
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	5
可旋转键计数Rotatable Bond Count	7
精确质量Exact Mass	443.221 Da
单同位素质量Monoisotopic Mass	443.221 Da
拓扑极表面积Topological Polar Surface Area	72.900 Å²
重原子数Heavy Atom Count	33
形式电荷Formal Charge	0
复杂度Complexity	641.000
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	0
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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