| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| S343164-1mg |
1mg |
期货  |
|
| 英文别名 | 5HA | 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
|---|---|
| 规格或纯度 | Moligand™, ≥95% |
| 英文名称 | β-Secretase Inhibitor IV |
| 储存温度 | 2-8°C储存 |
| 运输条件 | 冰袋运输 |
| 作用类型 | 抑制剂 |
| 作用机制 | beta 分泌酶 1 抑制剂；beta 分泌酶 2 抑制剂；chepsin D 抑制剂 |
| 备注 | Following reconstitution, aliquot and freeze (-20°C). Stock solutions are stable for up to 3 months at -20°C. |
| 产品介绍 |
β-秘密酶抑制剂IV，一种细胞渗透性间苯二甲酰胺化合物，含有与BACE-1活性位点结合并有效阻断其蛋白水解活性的羟乙胺基序。该化合物显示出比其他天冬氨酰蛋白酶更高的选择性。β-秘密酶抑制剂IV是BACE和BACE2的抑制剂。 β-Secretase Inhibitor IV, a cell-permeable isophthalamide compound containing a hydroxyethylamine motif which binds to BACE-1 active site and potently blocks its proteolytic activity. The compound displays greater selectivity over other aspartyl proteases. β-Secretase Inhibitor IV is an inhibitor of BACE and BACE2. |
| 纯度 | ≥95% |
| pKa值 | pKₐ: 13.72 (Predicted), pKₐ: 8.35 (Predicted) |
|---|---|
| Ki Data | Beta-secretase 1: Ki= 233 nM (human); Beta secretase 2: Ki= 240 nM (human); Cathepsin D: Ki= 448 nM (human) |
| IC50 | BACE-1: IC₅₀= 15 nM (human); sAPP_NF: IC₅₀= 29 nM (HEK293-APPNFEV cells); BACE-2: IC₅₀= 0.23 μM ; cathepsin D: IC₅₀= 7.6 μM ; renin: IC₅₀= >50 μM |
| 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 |
|---|---|
| IIUPAC Name | 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
| INCHI | 1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1 |
| InChi Key | VPNIQGRFZCTBEZ-SPTGULJVSA-N |
| Smiles | CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CNC4CC4)O |
| Isomeric SMILES | C[C@H](C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNC4CC4)O |
| PubChem CID | 5287532 |
| 分子量 | 578.72 |
| 溶解性 | Soluble in DMSO, and methanol. |
|---|---|
| 密度 | 1.31 g/cm3 |
| 折光率 | n20D1.64 (Predicted) |
| 熔点 | 103-105° C |
| 分子量 | 578.700 g/mol |
| XLogP3 | 3.600 |
| 氢键供体数Hydrogen Bond Donor Count | 4 |
| 氢键受体数Hydrogen Bond Acceptor Count | 7 |
| 可旋转键计数Rotatable Bond Count | 13 |
| 精确质量Exact Mass | 578.256 Da |
| 单同位素质量Monoisotopic Mass | 578.256 Da |
| 拓扑极表面积Topological Polar Surface Area | 136.000 Ų |
| 重原子数Heavy Atom Count | 41 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 956.000 |
| 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 | 3 |
| 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 |
| 预防措施声明 |
P264: 处理后要彻底洗手。 |
|---|
| 1. Ghosh AK, Kumaragurubaran N, Hong L, Kulkarni SS, Xu X, Chang W, Weerasena V, Turner R, Koelsch G, Bilcer G et al.. (2007) Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.. J Med Chem, 50 (10): (2399-407). [PMID:17432843] |
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