Cgp-74588
N-DesmethyL · Imatinib Impurity F · Imatinib EP Impurity C · CGP-74588 · STI 509-00 · Norimatinib · no mesylate · Imatinib Imp.F
식별자 및 물리적 특성
| CAS No. | 404844-02-6 |
|---|---|
| 분자식 | C28H29N7O |
| 평균 분자량 | 479.6 g/mol |
| 단동위원소 질량 | 479.24335855 g/mol |
| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
| InChIKey | BQQYXPHRXIZMDM-UHFFFAOYSA-N |
| PubChem CID | 9869737 |
| ChEMBL | CHEMBL2386594 |
| ChEBI | CHEBI:169508 |
| EC No. | 112-387-4 |
| DTXSID | DTXSID80193500 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 95.1 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 36 |
| 형식 전하 | 0 |
| 복잡도 | 679 |
| 녹는점 | 99-101°C |
| 밀도 | 1.268±0.06 g/cm3(Predicted) |
| 저장 조건 | -20°C Freezer |
| 용해도 | DMF: 16 mg/mlDMF:PBS (pH 7.2) (1:4): 0.20 mg/mlDMSO: 14 mg/mlEthanol: 0.20 mg/ml |
| 물리적 상태 | A lyophilized solid |
| pKa(산도 계수) | 13.28±0.70(Predicted) |
| 색상 | Light yellow to yellow |
| 생물학적 소스 | synthetic |
| InChIKey | BQQYXPHRXIZMDM-UHFFFAOYSA-N |
| SMILES | C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)(=O)C1=CC=C(CN2CCNCC2)C=C1 |
화학적 성질
Off-White to Pale-Yellow Solid
안전 및 규제
| GHS 분류 | DangerH341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Muta. 2 (100%) |
| 수질 위해 등급(WGK) | WGK 3 |
| 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
개요
N-desmethyl Imatinib is a major active metabolite of imatinib , an anticancer agent that selectively targets tyrosine kinases, including Bcr-ABL, platelet-derived growth factor receptor (PDGFR), and KIT. N-desmethyl Imatinib is formed when imatinib undergoes demethylation by the cytochrome P450 (CYP) isomer CYP3A4. N-desmethyl Imatinib has the same in vitro potency at Bcr-ABL kinase as imatinib (IC50 = 38 nM for both) but is only present in plasma at 10-15% of the levels of imatinib, indicating the majority of the anticancer activity can be attributed to the parent compound.
용도
N-Desmethyl Imatinib (Imatinib EP Impurity C) is a metabolite of Gleevec, a tyrosine kinase inhibitor which is highly specific for BCR-ABL, the enzyme associated with chronic myelogenous leukemia (CML) and certain forms of acute lymphoblastic leukemia (ALL). It is a COVID19-related research product.