| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| S613396-5mg |
5mg |
期货  |
| |
| S613396-25mg |
25mg |
期货 |
|
| 别名 | compound 2 |
|---|---|
| 英文别名 | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate | 1643125-33-0 | HY-102080 | A17104 | MS-31483 | compound 2 [PMID: 25436518] | SAFit2 | AKOS04074 |
| 规格或纯度 | Moligand™ |
| 英文名称 | SAFit2 |
| 作用类型 | 抑制剂 |
| 作用机制 | FKBP 脯氨酸异构酶 5 抑制剂 |
| 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 | [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
| INCHI | 1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1 |
| InChi Key | ZDBWLRLGUBSLPG-FDHYQTMZSA-N |
| Smiles | COc1cc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(c(c2)OC)OC)C2CCCCC2)ccc1OC |
| Isomeric SMILES | COC1=C(C=C(C=C1)CC[C@H](C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](C5CCCCC5)C6=CC(=C(C(=C6)OC)OC)OC)OC |
| PubChem CID | 86277887 |
| 分子量 | 803.000 g/mol |
|---|---|
| XLogP3 | 8.200 |
| 氢键供体数Hydrogen Bond Donor Count | 0 |
| 氢键受体数Hydrogen Bond Acceptor Count | 11 |
| 可旋转键计数Rotatable Bond Count | 19 |
| 精确质量Exact Mass | 802.44 Da |
| 单同位素质量Monoisotopic Mass | 802.44 Da |
| 拓扑极表面积Topological Polar Surface Area | 114.000 Ų |
| 重原子数Heavy Atom Count | 58 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 1200.000 |
| 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 |
| 1. Gaali S, Kirschner A, Cuboni S, Hartmann J, Kozany C, Balsevich G, Namendorf C, Fernandez-Vizarra P, Sippel C, Zannas AS et al.. (2015) Selective inhibitors of the FK506-binding protein 51 by induced fit.. Nat Chem Biol, 11 (1): (33-7). [PMID:25436518] |
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