ELN-441958

COA

级别和纯度:

≥99%

CAS编号: 913064-47-8
分子式: C₂₉H₂₉ClN₄O₂
分子量: 501
PubChem编号: 11848206

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货号 (SKU)	包装规格	是否现货
E647947-5mg	5mg	期货
E647947-10mg	10mg	期货
E647947-25mg	25mg	期货
E647947-50mg	50mg	期货

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Bradykinin Receptor (19) Class A GPCR (8201) GPCR/G Protein (3179)

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基本描述

英文别名	ARYQHSWJGHCGJS-UHFFFAOYSA-N \| SB12691 \| Q27278818 \| ELN 441958 \| SCHEMBL1712902 \| BCP23812 \| 7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one \| 7-chloro-2-(3-(9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecane-3-car
规格或纯度	≥99%
英文名称	ELN-441958
生化机理	ELN-441958 是一种强效、中性、竞争性和选择性缓激肽 B 1 受体拮抗剂，对本地人缓激肽 B 1 受体的 K i 为 0.26 nM。ELN-441958 的口服生物利用度高，在小鼠中枢神经系统的暴露量低。
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	ELN-441958 is a potent, neutral, competitive and selective bradykinin B 1 receptor antagonist with a K i of 0.26 nM against native human bradykinin B 1 receptor. ELN-441958 has high oral bioavailability, and has low CNS exposure in the mouse In Vitro ELN-441958 is selective for primate over rodent B 1 receptors with a rank order potency (K B , nanomolar) of human (0.12 ± 0.02) ~ rhesus monkey (0.24 ± 0.01) > rat (1.5 ± 0.4) > mouse (14 ± 4). ELN-441958 has good permeability and metabolic stability. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo ELN-441958 (1-10 mg/kg; s.c.; once) dose-dependently reduces carrageenan-induced thermal hyperalgesia in a rhesus monkey tail-withdrawal model . ELN-441958 (0-10 mg/kg; i.v. or p.o.) exhibits a favorable pharmacokinetic profile in the rat and rhesus monkey . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Adult male and female rhesus monkeys Dosage: 1, 3, or 10 mg/kg Administration: Subcutaneous injection, 30 min before carrageenan injection Result: Increased the tail-withdrawal latencies in a dose-dependent manner. Animal Model: Rhesus monkeys or Sprague-Dawley rats Dosage: 2.5 or 10 mg/kg for rats, 1 mg/kg or 5 mg/kg for rhesus monkeys Administration: Intravenous injection (2.5 mg/kg and 1 mg/kg) or oral administration (10 mg/kg and 5 mg/kg) (Pharmacokinetic Analysis) Result: In rats: When dosed intravenously, showed a moderate volume of distribution (2.7 L/kg, approximately four times total body water) and a moderate clearance (0.96 L/h/kg, approximately 24% of hepatic blood flow). The terminal plasma half-life of this compound in rats was 1.7 h. When dosed orally, the concentrations increased to a maximum of 1.2 g/mL at 2 h after dosing. The oral availability was 57%. In rhesus monkeys: When dosed intravenously, showed a moderate volume of distribution (2.7 L/kg) and a moderate clearance (0.49 L/h/kg, approximately 32% of hepatic blood flow). The terminal plasma half-life was 3.9 h. When dosed orally, the concentrations increased to a maximum of 3.6 g/mL at 3.3 h after dosing. The calculated oral bioavailability was greater than 100%. Form:Solid IC50& Target:K i : 0.26 nM (native human bradykinin B 1 receptor)
纯度	≥99%

关联靶点（人）

BDKRB1 Tchem B1缓激肽受体(B1 bradykinin receptor) (1 活性数据)

点击查看靶蛋白信息： BDKRB1

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

关联靶点（其它种属）

Bdkrb1 Bradykinin B1 receptor (77 活性数据)

点击查看靶蛋白信息： Bdkrb1

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

Hdac6 Histone deacetylase 6 (222 活性数据)

点击查看靶蛋白信息： Hdac6

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)

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

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

rep Replicase polyprotein 1ab (378 活性数据)

点击查看靶蛋白信息： rep

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

分子类型	小分子
IIUPAC Name	7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one
INCHI	1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
InChi Key	ARYQHSWJGHCGJS-UHFFFAOYSA-N
Smiles	C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
Isomeric SMILES	C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
关联CAS	913064-47-8
PubChem CID	11848206
MeSH Entry Terms	7-chloro-2-(3-(9-pyridin-4-yl-3,9-diazaspiro(5.5)undecanecarbonyl)phenyl)-2,3-dihydro-isoindol-1-one;ELN441958
分子量	501

化学和物理性质

溶解性	DMSO : 100 mg/mL (199.59 mM; Need ultrasonic)
分子量	501.000 g/mol
XLogP3	4.400
氢键供体数Hydrogen Bond Donor Count	0
氢键受体数Hydrogen Bond Acceptor Count	4
可旋转键计数Rotatable Bond Count	3
精确质量Exact Mass	500.198 Da
单同位素质量Monoisotopic Mass	500.198 Da
拓扑极表面积Topological Polar Surface Area	56.800 Å²
重原子数Heavy Atom Count	36
形式电荷Formal Charge	0
复杂度Complexity	799.000
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

安全和危险性（GHS）

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