Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Ibudilast
Ketas · KC-404 · AV 411 · MN-166 · CS-351 · Pinatos · Eyevinal · budilast
식별자 및 물리적 특성
| CAS No. | 50847-11-5 |
|---|---|
| 분자식 | C14H18N2O |
| 평균 분자량 | 230.31 g/mol |
| 단동위원소 질량 | 230.1419132 g/mol |
| SMILES | CC(C)C(=O)c1c(C(C)C)nn2ccccc12 |
| InChIKey | ZJVFLBOZORBYFE-UHFFFAOYSA-N |
| PubChem CID | 3671 |
| ChEMBL | CHEMBL19449 |
| ChEBI | CHEBI:31684 |
| EC No. | 637-150-7 |
| DTXSID | DTXSID7049007 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 34.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 288 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 용해도 | 1.79e-01 g/LDMSO: 28mg/mL, 용해성 |
| Physical Description | Solid |
| 녹는점 | 53-54°C |
| 끓는 점 | 175°C/7.5mmHg(lit.) |
| 밀도 | 1.09 |
| 굴절률 | 1.5500 (estimate) |
| 저장 조건 | Sealed in dry,2-8°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 1.22±0.30(Predicted) |
| 색상 | 하얀색 |
| Merck | 14,4879 |
| 안정성 | Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months. |
| InChI | InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 |
| InChIKey | ZJVFLBOZORBYFE-UHFFFAOYSA-N |
| SMILES | C(C1=C2N(N=C1C(C)C)C=CC=C2)(=O)C(C)C |
화학적 성질
White Solid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)IbudilastDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UR0711200 |
| 독성 | LD50 i.v. in mice: 260 mg/kg (Irikura, 1973) |
| 관세 코드 | 2933.99.8290 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Ibudilast is a leukomene antagonist and phosphodiesterase inhibitor useful in the treatment of bronchial asthma. It antagonizes leukotriene D4-induced contractions of guinea pig ileum and tracheal muscles in virro, and inhibits eosinophil accumulation in vivo.
용도
Inhibitors of phosphodiesterase 4 (PDE4), which catalyzes the hydrolysis of cAMP, have potential applications in a variety of diseases, including asthma. Ibudilast is an inhibitor of PDE4 (IC50 = 54-239 nM) that, at higher doses, also inhibits PDE3 and PDE5 (IC50 = 1,600-3,510 nM). Through this action, it suppresses the elaboration of mediators involved in asthma and inflammation.[Cayman Chemical]