Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Sotagliflozin
Sotagliflozin · LX4211/Sotagliflozin-API · β-L-Xylopyranoside,methyl5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-,(5S)- · (5S)-Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-beta-L-xylopyranoside Sotagliflozin LP 802034 · LX421 · CS-1853 · LX-4211 · SOTA-009
식별자 및 물리적 특성
| CAS No. | 1018899-04-1 |
|---|---|
| 분자식 | C21H25ClO5S |
| 평균 분자량 | 424.9 g/mol |
| 단동위원소 질량 | 424.1111228 g/mol |
| SMILES | CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 |
| InChIKey | QKDRXGFQVGOQKS-CRSSMBPESA-N |
| PubChem CID | 24831714 |
| ChEMBL | CHEMBL3039507 |
| ChEBI | CHEBI:229226 |
| EC No. | 805-113-6 |
| DTXSID | DTXSID20144314 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 104 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 28 |
| 형식 전하 | 0 |
| 복잡도 | 476 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Human Drugs | Breast FeedingLactationMilk, HumanHypoglycemic AgentsSodium-Glucose Cotransporter 2 InhibitorsSGLT2 InhibitorsFDA approved drugs -> Active ingredient |
| 끓는 점 | 607.9±55.0 °C(Predicted) |
| 밀도 | 1.37±0.1 g/cm3(Predicted) |
| 저장 조건 | Store at -20°C |
| 용해도 | DMSO:84.0(Max Conc. mg/mL)197.67(Max Conc. mM)Ethanol:17.0(Max Conc. mg/mL)40.01(Max Conc. mM) |
| pKa(산도 계수) | 12.87±0.70(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | White to off-white |
| InChIKey | QKDRXGFQVGOQKS-WFCPIQDQNA-N |
| SMILES | [C@@H]1(C2=CC=C(Cl)C(CC3=CC=C(OCC)C=C3)=C2)O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O |&1:0,19,22,24,26,r| |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| Hepatotoxicity | In two large pre-registration, placebo-controlled cardiovascular outcome trials that enrolled more than 11,000 patients, serum aminotransferase elevations were no more frequent with sotagliflozin than with placebo. Rates of ALT elevations above 3 times the upper limit of normal (ULN) were similar between treatment groups (2.0% vs 2.1% in the heart failure trial0.9% vs 0.9% in the diabetes and kidney disease trial), and mean aminotransferase levels did not change with treatment. Potential cases of drug-induced liver injury, adjudicated by a committee blinded to the treatment group, occurred at similarly low rates in the sotagliflozin and placebo patients [1.8% vs 2.3% and 0.7% vs 0.6%]. A single sotagliflozin-treated patient met laboratory criteria for clinically apparent liver injury with jaundice, but the event occurred months after stopping the drug and was judged to be due to biliary obstruction from gallstones. The product label does not list liver injury as an adverse reaction. Since its approval, there have been no published reports of clinically apparent liver injury attributed to sotagliflozin, but clinical experience with the drug has been limited. As with other agents in the SGLT2 inhibitor class, sotagliflozin appears to be an unlikely cause of liver injury. |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H351 |
용도
용도
Sotagliflozin is used for the treatment of patients with type 1 diabetes mellitus.