| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| G421824-1ml |
1ml |
现货  |
|
| 英文别名 | N2-(5-chloro-1-(3-fluoro-1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)-N4-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine |
|---|---|
| 规格或纯度 | Moligand™, 10mM in DMSO |
| 英文名称 | GNE-9605 |
| 生化机理 | GNE-9605 是一种高效、选择性的富亮氨酸重复激酶 2 (LRRK2) 抑制剂，其Ki和 IC50 分别为 2 nM 和 19 nM。 |
| 储存温度 | -80℃储存 |
| 运输条件 | 超低温冰袋运输 |
| 作用类型 | 抑制剂 |
| 作用机制 | 富亮氨酸重复激酶 2 抑制剂 |
| 产品介绍 |
Information GNE-9605 GNE-9605 is a highly potent and selective leucine-rich repeat kinase 2 (LRRK2) inhibitor with K i and IC50 of 2 nM and 19 nM, respectively. Targets LRRK2 ; LRRK2 2 nM(Ki); 19 nM In vitro GNE-9605 is highly potent against LRRK2 in both biochemical (Ki = 2.0 nM) and cellular (IC50 = 19 nM) assays. In vitro human MDR1 permeability data, GNE-9605 exhibits excellent brain penetration in higher species. In vivo In vivo rat PK studies with GNE-9605 (1 mg/kg, p.o.) demonstrates a total plasma clearance of 26 mL/min/kg with excellent oral bioavailability (90%). In BAC transgenic mice expressing human LRRK2 protein with the G2019S Parkinson’s disease mutation, GNE-9605 (10 and 50 mg/kg, i.p.) inhibits in vivo LRRK2 Ser1292 autophosphorylation. |
| ALogP | 2.715 |
|---|---|
| hba_count | 4 |
| HBD Count | 2 |
| Rotatable Bond | 6 |
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| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| 分子类型 | 小分子 |
|---|---|
| IUPAC Name | 2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine |
| INCHI | InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1 |
| InChi Key | PUXPEQJKNAWNQA-AAEUAGOBSA-N |
| Canonical SMILES | CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)C3CCN(CC3F)C4COC4)Cl |
| Isomeric SMILES | CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)[C@H]3CCN(C[C@@H]3F)C4COC4)Cl |
| 分子量 | 449.83 |
| Reaxy-Rn | 22547065 |
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22547065&ln= |
| DMSO(mg / mL) Max Solubility | 89 |
|---|---|
| DMSO(mM) Max Solubility | 197.8525221 |
| Water(mg / mL) Max Solubility | ＜1 |
| 分子量 | 449.800 g/mol |
| XLogP3 | 2.800 |
| 氢键供体数Hydrogen Bond Donor Count | 2 |
| 氢键受体数Hydrogen Bond Acceptor Count | 11 |
| 可旋转键计数Rotatable Bond Count | 5 |
| 精确质量Exact Mass | 449.135 Da |
| 单同位素质量Monoisotopic Mass | 449.135 Da |
| 拓扑极表面积Topological Polar Surface Area | 80.100 Ų |
| 重原子数Heavy Atom Count | 30 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 587.000 |
| 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 |
| Concentration(Compounding value) | 9.0-11.0(mmol/L) |
|---|---|
| Appearance(Colorless Transparent Liquid) | Pass |
| Record the entire process by video | Conform |
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