基本描述

别名	塞来替尼 (UCB-5857)
英文别名	UCB-5857; UCB 5857; UCB5857 \| GTPL9800 \| SCHEMBL15363617 \| N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine \| Seletalisib [INN] \| 3-(8-Chloro-3-((1R)-1-((pyrido(3,2-d)pyrimidin-4-yl)amino)
规格或纯度	Moligand™, ≥99%
英文名称	Seletalisib (UCB-5857)
生化机理	Seletalisib（UCB-5857）是一种新型 PI3Kδ 小分子抑制剂，其 IC50 值为 12 nM，相对于其他 I 类 PI3K 同工酶，对 PI3Kδ 具有显著的选择性（24-303 倍）。
储存温度	-20°C储存
运输条件	超低温冰袋运输
作用类型	抑制剂
作用机制	磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 alpha 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 beta 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 delta 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 gamma 抑制剂
产品介绍	Seletalisib (UCB-5857)是新型的PI3Kδ小分子抑制剂，IC50为12 nM。它对PI3K具有显著的选择性，相对其他I型PI3K亚型，Seletalisib对PI3Kδ的选择性高24-303倍。 Information Seletalisib (UCB-5857) is a novel small-molecule inhibitor ofPI3Kδwith an IC50 value of 12 nM and shows significant selectivity to PI3Kδ with respect to the other class I PI3K isoforms (between 24- and 303-fold). Targets PI3Kδ (Cell-free assay); PI3Kγ (Cell-free assay) 12 nM; 282 nM In vitro Seletalisib is a potent, ATP-competitive, and selective PI3Kδ inhibitor able to block protein kinase B (AKT) phosphorylation following activation of the B-cell receptor in a B-cell line. Moreover, seletalisib inhibited N-formyl peptide-stimulated but not phorbol myristate acetate–stimulated superoxide release from human neutrophils, consistent with a PI3Kδ-specific activity. Findings from cellular assays of adaptive immunity demonstrated that seletalisib blocks human T-cell production of several cytokines from activated T-cells. Additionally, seletalisib inhibited B-cell proliferation and cytokine release. In human whole blood assays, seletalisib inhibited CD69 expression upon B-cell activation and anti-IgE-mediated basophil degranulation. From 239 kinases screened, seletalisib at a concentration of 10 μM showed no inhibitory activity greater than 47% (MAP4K4) against non-PI3K kinase enzymes. Against nonkinase enzymes, seletalisib showed weak activities against phosphodiesterase (PDE)3A, PDE2A1, and PDE4D2, with inhibition varying between 32 and 74% at 10 μM. When screened at a concentration of 10 μM against 55 receptors and ion channels, the highest inhibitory activity of seletalisib observed was 20%. One receptor, neuropeptide Y receptor (Y1) showed 54% activation. In vitro receptor binding and enzyme assays across a broad range of target classes showed that seletalisib is selective for PI3Kδ. Seletalisib potently inhibited the phosphorylation of AKT following anti-IgM stimulation of the BCR on Ramos cells with an IC50 of 15 nM. When profiled in a wide range of primary cell assay systems, including fibroblasts, epithelial, endothelial and vascular smooth muscle cells, seletalisib showed significant activity only in those systems containing lymphocytes, demonstrating its functional selectivity towards PI3Kδ-expressing cells. In vivo Seletalisib shows dose-dependent inhibition in an in vivo rat model of anti-CD3-antibody-induced interleukin 2 release. Analysis of the relationship between inhibition of IL-2 release and seletalisib blood concentration, using combined data across experiments, demonstrated that seletalisib has potent in vivo effects with an estimated IC50 value of <10 nM. In first-in-man studies, mean seletalisib plasma concentration-time profiles increased with increasing dose after single and multiple dosing, with no major deviations from dose proportionality. There was no unexpected accumulation or loss of exposure after multiple dosing (time-independent pharmacokinetic (PK) profile) and apparent t1/2 values (approx. 20h) were supportive of once-daily dosing. Cell Research(from reference) Cell lines：Ramos B-cell line Concentrations：0.1 nM-10 μM Incubation Time：10 min

产品属性

IC50	PI3Kδ, IC50: 12 nM
ALogP	4.436
HBD Count	1
Rotatable Bond	5

关联靶点（人）

PIK3CG Tclin 磷脂酰肌醇 4,5-双磷酸 3-激酶催化亚基 γ 异构体(Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform) (1 活性数据)

点击查看靶蛋白信息： PIK3CG

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

PIK3CA Tclin 磷脂酰肌醇 4,5-双磷酸 3-激酶催化亚基 α 异构体(Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform) (1 活性数据)

点击查看靶蛋白信息： PIK3CA

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

PIK3CB Tchem 磷脂酰肌醇 4,5-双磷酸 3-激酶催化亚基 β 异构体(Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform) (1 活性数据)

点击查看靶蛋白信息： PIK3CB

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

PIK3CD Tclin 磷脂酰肌醇 4,5-双磷酸 3-激酶催化亚基 delta 异构体(Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform) (2 活性数据)

点击查看靶蛋白信息： PIK3CD

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 活性数据)

点击查看靶蛋白信息： PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 活性数据)

点击查看靶蛋白信息： PIK3CG

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

PubChem SID	504771491
分子类型	小分子
IUPAC Name	N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
INCHI	InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1
InChi Key	LNLJHGXOFYUARS-OAQYLSRUSA-N
Canonical SMILES	C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])C(C(F)(F)F)NC4=NC=NC5=C4N=CC=C5
Isomeric SMILES	C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])[C@H](C(F)(F)F)NC4=NC=NC5=C4N=CC=C5
关联CAS	1362850-20-1
PubChem CID	56928390
MeSH Entry Terms	N-(1-(8-chloro-2-(1-oxidopyridin-1-ium-3-yl)-3-quinolyl)-2,2,2-trifluoroethyl)pyrido(3,2-d)pyrimidin-4-amine;seletalisib
分子量	482.85

化学和物理性质

溶解性	Solubility (25°C) In vitro DMSO: 97 mg/mL (200.89 mM); Ethanol: 97 mg/mL (200.89 mM); Water: Insoluble;
DMSO(mg / mL) Max Solubility	97
DMSO(mM) Max Solubility	200.890545718132
Water(mg / mL) Max Solubility	＜1
分子量	482.800 g/mol
XLogP3	4.000
氢键供体数Hydrogen Bond Donor Count	1
氢键受体数Hydrogen Bond Acceptor Count	9
可旋转键计数Rotatable Bond Count	4
精确质量Exact Mass	482.087 Da
单同位素质量Monoisotopic Mass	482.087 Da
拓扑极表面积Topological Polar Surface Area	89.100 Å²
重原子数Heavy Atom Count	34
形式电荷Formal Charge	0
复杂度Complexity	690.000
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

安全和危险性（GHS）

象形图	GHS07
信号词	Warning
危险声明	H315: 引起皮肤刺激 H319: 引起严重眼睛刺激 H335: 可能引起呼吸道刺激 H302: 吞食有害
预防措施声明	P261: 避免吸入灰尘/烟雾/气体/雾/蒸汽/喷雾 P305+P351+P338: 如进入眼睛：用水小心冲洗几分钟。如戴隐形眼镜并可方便地取出，取出隐形眼镜。继续冲洗。 P280: 戴防护手套/穿防护服/戴防护眼罩/戴防护面具。 P302+P352: 如皮肤沾染：用水充分清洗。 P301+P312: 如误吞咽：如感觉不适，呼叫急救中心/医生。

SDS英文版

质量标准

Purity(HPLC)	99-100（%）
LC-MS for identification	Conforms
Proton NMR spectrum	Conforms to structure

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找到4个结果

批号(Lot Number)	证书类型	日期	货号
I2226169	分析证书	22-06-22	S414058
J2209137	分析证书	22-06-22	S414058
J2209138	分析证书	22-06-22	S414058
J2209139	分析证书	22-06-22	S414058

参考文献

1. Helmer E, Watling M, Jones E, Tytgat D, Jones M, Allen R, Payne A, Koch A, Healy E. (2017) First-in-human studies of seletalisib, an orally bioavailable small-molecule PI3Kδ inhibitor for the treatment of immune and inflammatory diseases.. Eur J Clin Pharmacol, 73 (5): (581-591). [PMID:28160012]
2. Allen RA, Brookings DC, Powell MJ, Delgado J, Shuttleworth LK, Merriman M, Fahy IJ, Tewari R, Silva JP, Healy LJ et al.. (2017) Seletalisib: Characterization of a Novel, Potent, and Selective Inhibitor of PI3Kδ.. J Pharmacol Exp Ther, 361 (3): (429-440). [PMID:28442583]

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Seletalisib (UCB-5857), 磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 alpha 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 beta 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 delta 抑制剂；磷脂酰肌醇-4;5-二磷酸 3-激酶催化亚基 gamma 抑制剂

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基本描述

产品属性

关联靶点（人）

作用机制

名称和识别符

化学和物理性质

安全和危险性（GHS）

质量标准

质检证书（CoA,COO,BSE/TSE 和分析图谱)

参考文献

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摩尔浓度计算器

稀释计算器

复溶计算器