6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン
6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン · 3,4-ジヒドロ-6-[[4-[[[3-(メチルスルホニル)フェニル]メチル]アミノ]-5-(トリフルオロメチル)-2-ピリミジニル]アミノ]-2(1H)-キノリノン · 6-[(4-{[(3-メタンスルホニルフェニル)メチル]アミノ}-5-(トリフルオロメチル)ピリミジン-2-イル)アミノ]-1,2,3,4-テトラヒドロキノリン-2-オン · PF-228 · CS-253 · PF 573228 · PF-573228, >=98% · PF-573228 ，S2013
![6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン の分子構造式](/img/chemical/11612883.png)
識別子と物理属性
| CAS No. | 869288-64-2 |
|---|---|
| 分子式 | C22H20F3N5O3S |
| 平均分子量 | 491.5 g/mol |
| 単同位体質量 | 491.12389518 g/mol |
| SMILES | CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 |
| InChIKey | HESLKTSGTIBHJU-UHFFFAOYSA-N |
| PubChem CID | 11612883 |
| ChEMBL | CHEMBL514554 |
| ChEBI | CHEBI:91446 |
| EC No. | 663-602-8 |
| DTXSID | DTXSID10469447 |
| 現地名 | 6-[[5-(トリフルオロメチル)-4-[[3-(メチルスルホニル)ベンジル]アミノ]-2-ピリミジニル]アミノ]-3,4-ジヒドロキノリン-2(1H)-オン |
化学・物理的性質
| XLogP | 3.2 |
|---|---|
| 極性表面積 | 121 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 10 |
| 回転可能結合数 | 6 |
| 重原子数 | 34 |
| 形式電荷 | 0 |
| 複雑度 | 822 |
| 融点 | >242°C (dec.) |
| 密度 | 1.459 |
| 貯蔵条件 | 2-8°C |
| 溶解度 | DMSO：20mg/mL以上 |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | 14.30±0.20(Predicted) |
| 色 | ホワイトからオフホワイト |
| InChIKey | HESLKTSGTIBHJU-UHFFFAOYSA-N |
| SMILES | CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1 |
安全性と法規制
| GHS 分類 | DangerH301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (97.4%)Eye Irrit. 2 (97.4%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 2811 6.1 / PGIII |
| 危険文句（R） | 25-36 |
| 危険表示 | T |
| 安全措置（S） | 26-45 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
強力で選択的な接着斑キナーゼ（FAK）阻害剤です（IC50 = 4 nM）。
用途
強力で選択的な接着斑キナーゼ（FAK）阻害剤です（IC50 = 4 nmol/l）。
説明
Focal adhesion kinases (FAKs) are non-receptor tyrosine kinases that play roles in regulating diverse processes, including cell adhesion, spreading, migration, proliferation, and apoptosis. They are overexpressed in many types of cancer. PF-573228 inhibits FAK with IC50 values of 4 and 30-100 nM for a purified recombinant catalytic fragment of FAK and in cultured cells, respectively. It is 50-250-fold selective for FAK over other protein kinases. PF-573228 can inhibit chemotactic and haptotactic migration of cells as well as prevent focal adhesion turnover.
使用
A novel focal adhesion kinase inhibitor that has been shown to suppress the adverse phenotype of endocrine-resistant breast cancer cells and improve endocrine response in endocrine-sensitive cells.