基本情報
- CAS
194423-06-8- 標準SMILES
CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1- InChIKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N- 分子式
- C18H13BrN4O
- 平均分子量
- 381.2 g/mol
- 単同位体質量
- 380.02727314
概要
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of bromobenzenes, a member of quinazolines and a ynamide.
名称と識別子
- 優先名称
- N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
- IUPAC
- N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
- 現地名
- CL-387785
- 英語名
- 2-ButynaMide, N-[4-[(3-broMophenyl)aMino]-6-quinazolinyl]-
- 分子式
- C18H13BrN4O
- 分子量
- 381.23
名称と別名
194423-06-8cl-387785N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamideEKB-785WAY-EKI-785B4W27J1Z8BDTXSID4012365392-Butynamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamideN-[4-[(3-bromophenyl)amino]-6-quinazolinyl)-2-butynamideN-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide
名称をさらに表示
785CL-387CS-1630EKB 785-387785CL-38875WAY-EKI 785CL-387785, >=98%EKI-785 CL-38875
RefChem:926802DTXCID301631306EKI-785N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamideN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamideMFCD02179194CL-387,785CL-387785 (EKI-785)
データベース識別子
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 66.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 514
物理化学的性質
- 融点
- 276 °C · 276 °C
- 比重(密度)
- 1.577 · 1.577±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- 溶解性
- 2 O; · insoluble in EtOH; insoluble in H2O; ≥16.85 mg/mL in DMSO
- 酸解離定数(Pka)
- 9.84 · 9.84±0.43(Predicted)
- 外見
- オフホワイトから黄色の固体。
- 色
- White to Orange to Green
- InChI
- 1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
- InChIKey
- BTYYWOYVBXILOJ-UHFFFAOYSA-N
- SMILES
- Brc1cc(ccc1)Nc2ncnc3c2cc(cc3)NC(=O)C#CC
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- wgk
- WGK 1
- hs_code
- 2933.59.5300
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological ClassificationAgents that inhibit PROTEIN KINASES.
応用分野
説明Overactivity of epidermal growth factor receptor (EGFR) tyrosine kinase activity has been associated with a number of cancers. CL 387,785 is a potent, irreversible inhibitor of EGFR kinase activity (IC50 = 370 pM). It blocks EGF-stimulated autophosphorylation of receptors in cells (IC50 = 5 nM) and halts cell cycling in cells that overexpress EGFR or c-ErbB2 (IC50s = 31-125 nM). CL 387,785 profoundly blocks the growth of EGFR-overexpressing tumors in nude mice when given orally at 80 mg/kg/day for 10 days.
使用CL-387785 (EKI-785) is an irreversible and selective EGFR inhibitor showing activity against mutations of the receptor. Potential therapeutic against various type of cancer, including lung cancer.
上流・下流製品情報
上流原料
サプライヤー76 社
上海阿拉丁生化科技股份有限公司
関連反応
10 件
化合物ノート
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