CGP-74588
N-{4-メチル-3-[4-(ピリジン-3-イル)ピリミジン-2-イル]フェニル}-4-[(ピペラジン-1-イル)メチル]ベンズアミド · N-[4-メチル-3-[4-(3-ピリジル)ピリミジン-2-イル]フェニル]-4-(ピペラジノメチル)ベンズアミド · N-[3-[[4-(3-ピリジニル)ピリミジン-2-イル]アミノ]-4-メチルフェニル]-4-[(ピペラジン-1-イル)メチル]ベンズアミド · N-デスメチル-STI · N-[4-メチル-3-[4-(3-ピリジル)-2-ピリミジニルアミノ]フェニル]-4-(ピペラジノメチル)ベンズアミド · N-[3-[4-(3-ピリジニル)-2-ピリミジニルアミノ]-4-メチルフェニル]-4-(ピペラジノメチル)ベンズアミド · N-[3-[4-(3-ピリジニル)ピリミジン-2-イルアミノ]-4-メチルフェニル]-4-(ピペラジノメチル)ベンズアミド · CGP-74588
識別子と物理属性
| CAS No. | 404844-02-6 |
|---|---|
| 分子式 | C28H29N7O |
| 平均分子量 | 479.6 g/mol |
| 単同位体質量 | 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 |
| 現地名 | CGP-74588 |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 95.1 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 7 |
| 回転可能結合数 | 7 |
| 重原子数 | 36 |
| 形式電荷 | 0 |
| 複雑度 | 679 |
| 融点 | 99-101°C |
| 密度 | 1.268±0.06 g/cm3(Predicted) |
| 貯蔵条件 | -20°C Freezer |
| 溶解度 | DMF: 16 mg/mlDMF:PBS (pH 7.2) (1:4): 0.20 mg/mlDMSO: 14 mg/mlEthanol: 0.20 mg/ml |
| 外観・状態 | A lyophilized solid |
| pKa（酸解離定数） | 13.28±0.70(Predicted) |
| 色 | Light yellow to yellow |
| 由来生物 | 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 |
化学的特性
Off-White to Pale-Yellow Solid
安全性と法規制
| GHS 分類 | 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%) |
| 水環境危害等級（WGK） | WGK 3 |
| 税関コード | 29339900 |
| 安全措置（S） | 24/25 |
| 危険等級 | Carc. 2Lact.Muta. 2Repr. 1B |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
用途
説明
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.
使用
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.