マレイン酸ペルヘキシリン
ペルヘキシリンマレアート · ペキシド · マレイン酸ペルヘキシリン · 2-(2,2-ジシクロヘキシルエチル)ピペリジン·マレイン酸 · ペルヘキシリン マレイン酸塩 · 2-(2,2-ジシクロヘキシルエチル)ピペリジン・マレイン酸 · rac Perhexiline Maleate · Pexid
識別子と物理属性
| CAS No. | 103516-75-2 |
|---|---|
| 分子式 | C23H39NO4 |
| 平均分子量 | 393.6 g/mol |
| 単同位体質量 | 393.28790873 g/mol |
| SMILES | C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O |
| InChIKey | JDZOTSLZMQDFLG-BTJKTKAUSA-N |
| PubChem CID | 5284439 |
| ChEMBL | CHEMBL1334033 |
| ChEBI | CHEBI:232991 |
| EC No. | 229-775-5 |
| DTXSID | DTXSID1021114 |
| 現地名 | マレイン酸ペルヘキシリン |
化学・物理的性質
| 極性表面積 | 86.6 |
|---|---|
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 6 |
| 重原子数 | 28 |
| 形式電荷 | 0 |
| 複雑度 | 364 |
| Collision Cross Section | 179.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 融点 | 181-183°C |
| 貯蔵条件 | 2-8°C |
| 溶解度 | DMSO：5mg/mL以上 |
| 外観・状態 | 粉 |
| 色 | 白から黄褐色 |
| InChI | 1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-185-3(6)1-2-4(7)8/h16-20H,1-15H21-2H,(H,5,6)(H,7,8)/b2-1- |
| InChIKey | JDZOTSLZMQDFLG-BTJKTKAUSA-N |
| SMILES | OC(=O)\C=C/C(O)=O.C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3 |
化学的特性
White Solid
安全性と法規制
| GHS 分類 | Not Classified |
|---|---|
| その他の安全情報 | IMAP assessments - Piperidine, 2-(2,2-dicyclohexylethyl)-, (Z)-2-butenedioate (1:1): Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)perhexiline maleateDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| 水環境危害等級（WGK） | 2 |
| RTECS 番号 | TM7068000 |
| 毒性 | LD50 in rats, mice (g/kg): >7, 4.37 orally (Causa, Perri) |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
Perhexiline is a carnitine palmitoyltransferase 1 (CPT1) and CPT2 inhibitor that was originally developed as an anti-anginal drug in the 1970s. It inhibits rat heart and liver CPT1 (IC50 = 77 and 148 μM, respectively) and rat heart CPT2 (IC50 = 79 μM). Inhibition of CPT reduces uptake of long-chain fatty acids into the mitochondria, thereby shifting cellular metabolism from β-oxidation to glycolysis. Perhexilin inhibits mTORC1 signaling at 10 μM and induces autophagy ~7-fold at a concentration of 10 μM in MCF-7 cells.
使用
PERHEXILINE MALEATE SALT is a Vasodilator, used in treatments for angina.
一般的な説明
Perhexiline maleate regulatescoronary vasodilatation and blocks exercise-induced tachycardia. It is used to treat angina pectoris and variant angina. Perhexiline maleate functions as a cardiac metabolic agent. It is associated with peripheral neuropathy, high intracranial pressure withpapilledemaand proximal myopathy.