Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
이매티닙
이매티닙 · Imatinib Mesilate · matinib · 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE · lmatinib · IMATINIB-D3 · IMA-3 · Veenat
식별자 및 물리적 특성
| CAS No. | 152459-95-5 |
|---|---|
| 분자식 | C29H31N7O |
| 평균 분자량 | 493.6 g/mol |
| 단동위원소 질량 | 493.25900861 g/mol |
| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
| InChIKey | KTUFNOKKBVMGRW-UHFFFAOYSA-N |
| PubChem CID | 5291 |
| ChEMBL | CHEMBL941 |
| ChEBI | CHEBI:45783 |
| EC No. | 604-855-6 |
| DTXSID | DTXSID3037125 |
| 현지명 | 이매티닙 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 86.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 37 |
| 형식 전하 | 0 |
| 복잡도 | 706 |
| 의약품 | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
| LogP(분배 계수) | 3 |
| 용해도 | Very soluble in water at pH < 5.5 (mesylate salt)1.46e-02 g/LDMSO (Slightly, Heated), Methanol (Slightly, Heated) |
| Human Drugs | Breast FeedingLactationMilk, HumanAntineoplastic AgentsEnzyme InhibitorsProtein Kinase InhibitorsSignal Transduction InhibitorsTyrosine Kinase InhibitorsEMA approved medicines: Human medicineTargeted therapies |
| 녹는점 | 226 °C (mesylate salt)208-210°C (dec.) |
| Physical Description | Solid |
| Collision Cross Section | 214.6 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| 밀도 | 1+-.0.06 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pKa1 8.07pKa2 3.73pKa3 2.56pKa4 1.52(at 25℃) |
| 색상 | 흰색에서 옅은 베이지까지 |
| Merck | 14,4902 |
| InChIKey | KTUFNOKKBVMGRW-UHFFFAOYSA-N |
| SMILES | C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)(=O)C1=CC=C(CN2CCN(C)CC2)C=C1 |
화학적 성질
Orange Solid
안전 및 규제
| GHS 분류 | DangerH315 (18.2%): Causes skin irritation [Warning Skin corrosion/irritation]P203, P260, P263, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 19-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18975 |
| Hazard Classes and Categories | Skin Irrit. 2 (18.2%) |
| Hepatotoxicity | Imatinib therapy is associated with three forms of acute liver injury: transient and usually asymptomatic elevations in serum enzymes during treatment, clinically apparent acute hepatitis, and reactivation of an underlying chronic hepatitis B. |
| 유해 작용 | Clinically Significant Warnings and Precautions |
| 독성 요약 | * Treatment with imatinib is associated with hematologic toxicity (anemia, neutropenia, and thrombocytopenia) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)imatinibDILI PositiveOralDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 수질 위해 등급(WGK) | WGK 3 |
| RTECS 번호 | CV5585673 |
| 관세 코드 | 29339900 |
| 안전 문구(S) | 24/25 |
| 위험 등급 | Carc. 2Lact.Muta. 2Repr. 1B |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
Imatinib impurity.
용도
Targeting constitutive BCR::ABL1 kinase activity with tyrosine kinase inhibitors (TKIs), beginning with imatinib, has transformed CML management and substantially improved long-term survival.[2]
일반 설명
non-receptor tyrosine kinase|Treatment: CML, ALL, GISTOral bioavailability = 98% Elimination half-life = 20 h Protein binding = 95%