基本情報
- CAS
871026-44-7- 標準SMILES
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21- InChIKey
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N- 分子式
- C26H25ClF3N5O3
- 平均分子量
- 548 g/mol
- 単同位体質量
- 547.159802
概要
EGFR/HER2 Kinase Inhibitor TAK-285 is an orally bioavailable, small molecule and dual kinase inhibitor of human epidermal growth factor receptors 1 (EGFR/ErbB1) and 2 (HER2/ErbB2), with potential antineoplastic activity. EGFR/HER2 kinase inhibitor TAK-285 binds to and inhibits EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumors. This agent may be active against EGFR/HER2-expressing tumor cells that are resistant to trastuzumab. EGFR and HER2, receptor tyrosine kinases overexpressed in a variety of tumor cell types, play major roles in tumor cell proliferation and tumor vascularization. In addition, TAK-285 appears to pass the blood brain barrier (BBB) and does not appear to be a substrate for efflux pumps.
名称と識別子
- 優先名称
- Tak-285
- IUPAC
- N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
- 現地名
- N-[2-[4-[[3-クロロ-4-[3-(トリフルオロメチル)フェノキシ]フェニル]アミノ]-5H-ピロロ[3,2-d]ピリミジン-5-イル]エチル]-3-ヒドロキシ-3-メチルブタンアミド
- 英語名
- TAK-285
- 分子式
- C26H25ClF3N5O3
- 分子量
- 547.96
名称と別名
TAK-285871026-44-7TAK285TAK 28570CCB438L6DTXSID10236136RefChem:187187DTXCID10158627EGFR/HER2 Kinase Inhibitor TAK-285N-(2-(4-(3-CHLORO-4-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYLAMINO)-5H-PYRROLO[3,2-D]PYRIMIDIN-5-YL)ETHYL)-3-HYDROXY-3-METHYLBUTANAMIDEMFCD22124520N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide
名称をさらに表示
N-{2-[4-({3-クロロ-4-[3-(トリフルオロメチル)フェノキシ]フェニル}アミノ)-5H-ピロロ[3,2-d]ピリミジン-5-イル]エチル}-3-ヒドロキシ-3-メチルブタンアミドN-[2-[4-[[3-クロロ-4-[3-(トリフルオロメチル)フェノキシ]フェニル]アミノ]-5H-ピロロ[3,2-d]ピリミジン-5-イル]エチル]-3-ヒドロキシ-3-メチルブタンアミドCS-255TAK-285(TAK 285)TAK-285 USP/EP/BPTAK-285/871026-44-7TAK-285, 10 mM in DMSON-(2-(4-(3-Chloro-4-(3-(trifluoromethyl)phenoxy)phenylamino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)eN-[2-[4-[[3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 101 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 9
- 回転可能結合数
- 9
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 792
物理化学的性質
- 融点
- 167 · 167-169℃
- 沸点
- 705.5 · 705.5±60.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 27.4 mg/mL · ≥27.4 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
- 外見
- solid
- 酸解離定数(Pka)
- 14.56 · 14.56±0.29(Predicted)
- 色
- White to light yellow
化学と産業
応用分野
使用TAK-285 is a novel dual HER2 and EGFR inhibitor with IC50 of 17 nM and 23 nM, respectively.
サプライヤー84 社
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海波以尔化工有限公司[email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
関連反応
5 件
化合物ノート
読み込み中…