Umibecestat

COA

级别和纯度:

≥99%

CAS编号: 1387560-01-1
分子式: C₁₉H₁₅ClF₇N₅O₂
分子量: 513.80
PubChem编号: 88602735

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货号 (SKU)	包装规格	是否现货
U646410-1mg	1mg	期货
U646410-5mg	5mg	期货
U646410-10mg	10mg	期货

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Beta-secretase (28) 神经元信号传导 (3320)

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基本描述

别名	乌米贝司他
英文别名	1387560-01-1 \| US8637508, 34 \| SCHEMBL10382672 \| Umibecestat \| WHO 10872 \| 6,7-Dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-benzo(alpha)heptalen-9(5H)-one \| 2-Pyridinecarboxamide, N-(6-((3R,6R)-5-amino-3,6-dihydro-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-
规格或纯度	≥99%
英文名称	Umibecestat
生化机理	乌米贝司他（CNP520）是一种β位淀粉样前体蛋白裂解酶-1（BACE-1）抑制剂，对人BACE-1和小鼠BACE-1的IC 50 s分别为11 nM和10 nM。乌米贝司他可用于老年痴呆症的研究。
储存温度	避光,-80℃储存
运输条件	超低温冰袋运输
产品介绍	Umibecestat (CNP520) is a beta-site amyloid precursor protein cleaving enzyme-1 (BACE-1) inhibitor with IC 50 s of 11 nM and 10 nM for human BACE-1 and mouse BACE-1, respectively Umibecestat can be used for the research of alzheimer's disease. In Vitro Umibecestat (CNP520) is a potent BACE-1 inhibitor that is selective for BACE-1 over other human pepsin-like aspartic proteases, including BACE-2 and cathepsin D. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo Umibecestat (CNP520) (1.5-51.3 mg/kg; given by oral gavage; 72 hours) shows a dose-dependent effects on Aβ40 and a long duration of action in both rat brain and CSF . Umibecestat (CNP520) (3.1 mg/kg; oral administration; 7 days) shows a > 75% reduction on Aβ40 and Aβ42 in CSF after dosing and returns slowly to baseline over the next 7 days . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male rats (3-4 months old) Dosage: 1.5 mg/kg (3 μM/kg)-51.3 mg/kg (100 μM/kg) Administration: Given by oral gavage; 72 hours Result: Reduced 89.3±4.5% Aβ40 at the highest dose in brain tissue, and 50% lowering of rat brain Aβ40 (ED50) was 2.4±0.31 mg/kg. Reduced ~50% Aβ40 at a single oral 30 μM/kg (15.4 mg/kg) dose after 24 hours in both rat brain and CSF。 Animal Model: 3-month-old beagle dogs Dosage: 3.1 mg/kg (6 μM/kg) Administration: Oral administration; 7 days Result: Both Aβ40 and Aβ42 concentrations in CSF showed a > 75% reduction at 12-48 h after dosing and returned slowly to baseline over the next 7 days. Form:Solid IC50& Target:IC50: 11 nM (human BACE-1), 10 nM (mouse BACE-1)
纯度	≥99%

关联靶点（人）

BACE1 Tchem β-分泌酶1(Beta-secretase 1) (2 活性数据)

点击查看靶蛋白信息： BACE1

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

BACE2 Tchem β-分泌酶2(Beta-secretase 2) (2 活性数据)

点击查看靶蛋白信息： BACE2

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

CTSD Tchem Cathepsin D (3201 活性数据)

点击查看靶蛋白信息： CTSD

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

APP Tclin Amyloid-beta A4 protein (8510 活性数据)

点击查看靶蛋白信息： APP

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

BACE2 Tchem Beta secretase 2 (1716 活性数据)

点击查看靶蛋白信息： BACE2

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

CTSE Tchem Cathepsin E (189 活性数据)

点击查看靶蛋白信息： CTSE

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

BACE1 Tchem Beta-secretase 1 (15641 活性数据)

点击查看靶蛋白信息： BACE1

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

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	N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
INCHI	1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
InChi Key	PSBBWFNMHDUTRH-DLBZAZTESA-N
Smiles	CC1(COC(C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)NC(=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)F
Isomeric SMILES	C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)NC(=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)F
关联CAS	1387560-01-1
PubChem CID	88602735
MeSH Entry Terms	2-Pyridinecarboxamide, N-(6-((3R,6R)-5-amino-3,6-dihydro-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl)-5-fluoro-2-pyridinyl)-3-chloro-5-(trifluoromethyl)-;CNP520;N-(6-((3R,6R)-5-Amino-3,6-dimethyl-6-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl)
分子量	513.80

化学和物理性质

溶解性	DMSO : 100 mg/mL (194.63 mM; Need ultrasonic)
分子量	513.799 g/mol
XLogP3	2.900
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	12
可旋转键计数Rotatable Bond Count	3
精确质量Exact Mass	513.08 Da
单同位素质量Monoisotopic Mass	513.08 Da
拓扑极表面积Topological Polar Surface Area	102.000 Å²
重原子数Heavy Atom Count	34
形式电荷Formal Charge	0
复杂度Complexity	813.000
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	1

安全和危险性（GHS）

质检证书（CoA,COO,BSE/TSE 和分析图谱)

C of A & Other Certificates(BSE/TSE, COO):

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