GNE-049

COA

级别和纯度:

≥98%

CAS编号: 1936421-41-8
分子式: C₂₇H₃₂F₂N₆O₂
分子量: 510.58
PubChem编号: 121373418

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货号 (SKU)	包装规格	是否现货
G650374-5mg	5mg	期货
G650374-10mg	10mg	期货
G650374-50mg	50mg	期货
G650374-100mg	100mg	期货

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Epigenetic Reader Domain (784) Histone Acetyltransferase (79) Histone Modification (3105) 表观遗传学 (1497)

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基本描述

规格或纯度	≥98%
英文名称	GNE-049
生化机理	GNE-049 是一种强效、选择性 CBP 抑制剂，在 TR-FRET 试验中的 IC 50 为 1.1 nM。GNE-049 还能抑制 BRET 和 BRD4(1)，其 IC 50 s 分别为 12 nM 和 4200 nM。
储存温度	-20°C储存,充氩
运输条件	超低温冰袋运输
作用类型	抑制剂
产品介绍	GNE-049 is a highly potent and selective CBP inhibitor with an IC 50 of 1.1 nM in TR-FRET assay. GNE-049 also inhibits BRET and BRD4(1) with IC 50 s of 12 nM and 4200 nM, respectively In Vitro GNE-049 is selected for further profiling as it has the best balance of liver microsomes (LM) stability, selectivity, and cellular potency GNE-049 has excellent potency in the BRET cellular assay and, in an orthogonal measure of the target engagement, GNE-049 is shown to inhibit the expression of MYC (MV4-11 cell line) with an EC 50 of 14 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo GNE-049 demonstrates acceptable PK in mouse, rat, dog, and monkey. Determination of potency versus a selection of bromodomains revealed that GNE-049 is selective for CBP/P300 and, importantly, quite selective (3820-fold) over BRD4(1). GNE-049 is further evaluated in a rat single dose (30-250 mg/kg QD) toxicokinetic study. Adverse central nervous system (CNS)-related signs (e.g., marked hyperactivity and vocalization) are observed in several of the rats at the 250 mg/kg dose level. Furthermore, at the 250 mg/kg dose level, the ratio of the unbound drug concentration in brain to unbound drug concentration in plasma (K p,uu ) 3 h post dose is determined to be 0.43, indicating that GNE-049 is penetrating into the CNS and potentially resulting in the observed toxicity . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:IC50: 1.1 nM (CBP), 12 nM (BRET), 4200 nM (BRD4(1))
纯度	≥98%

关联靶点（人）

EP300 Tchem 组蛋白乙酰转移酶 p300(Histone acetyltransferase p300) (1 活性数据)

点击查看靶蛋白信息： EP300

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

CREBBP Tchem CREB结合蛋白(CREB-binding protein) (3 活性数据)

点击查看靶蛋白信息： CREBBP

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

EP300 Tchem Histone acetyltransferase p300 (1259 活性数据)

点击查看靶蛋白信息： EP300

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

KAT2B Tchem Histone acetyltransferase PCAF (884 活性数据)

点击查看靶蛋白信息： KAT2B

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

CREBBP Tchem CREB-binding protein (1602 活性数据)

点击查看靶蛋白信息： CREBBP

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 活性数据)

点击查看靶蛋白信息： BRD4

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 活性数据)

点击查看靶蛋白信息： BAZ2B

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

BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 活性数据)

点击查看靶蛋白信息： BPTF

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

CECR2 Tchem Cat eye syndrome critical region protein 2 (340 活性数据)

点击查看靶蛋白信息： CECR2

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

BRD9 Tchem Bromodomain-containing protein 9 (684 活性数据)

点击查看靶蛋白信息： BRD9

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

BRPF1 Tchem Peregrin (2217 活性数据)

点击查看靶蛋白信息： BRPF1

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

TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 活性数据)

点击查看靶蛋白信息： TAF1

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）

Canis familiaris (36305 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

Mus musculus (284745 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

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

Cynomolgus monkey (4946 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

GCN5 Histone acetyltransferase GCN5 (89 活性数据)

点击查看靶蛋白信息： GCN5

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

Plasma (328 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	1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
INCHI	1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
InChi Key	LWXLECMNBTVASW-UHFFFAOYSA-N
Smiles	CC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C
Isomeric SMILES	CC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C
PubChem CID	121373418
分子量	510.58

化学和物理性质

溶解性	DMSO : 100 mg/mL (195.86 mM; Need ultrasonic)
分子量	510.600 g/mol
XLogP3	2.900
氢键供体数Hydrogen Bond Donor Count	0
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	4
精确质量Exact Mass	510.255 Da
单同位素质量Monoisotopic Mass	510.255 Da
拓扑极表面积Topological Polar Surface Area	68.400 Å²
重原子数Heavy Atom Count	37
形式电荷Formal Charge	0
复杂度Complexity	816.000
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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