基本情報
- CAS
1394820-69-9- 標準SMILES
Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C- InChIKey
VQYYQSZNRVQLIS-UHFFFAOYSA-N- 分子式
- C31H29FN4O5
- 平均分子量
- 556.6 g/mol
概要
Ningetinib is under investigation in clinical trial NCT03758287 (Ningetinib (CT053PTSA) Plus Gefitinib in Stage IIIB or IV NSCLC Patients With EGFR Mutation and T790M Negative).
名称と識別子
- 優先名称
- Ningetinib
- IUPAC
- N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
- 英語名
- Ningetinib
- 分子式
- C31H29FN4O5
- 分子量
- 556.58
名称と別名
Ningetinib1394820-69-9CT-053 free baseCT053PTSA free baseCT-053-ptsa free baseCT053PTSAPW3Q92Z6A4NINGETINIB [WHO-DD]UNII-PW3Q92Z6A4Example 1 [US9133162]N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxamideExample 1 (US9133162)
名称をさらに表示
CS-2653Ningetinib(free base)Ningetinib, 10 mM in DMSONingetinib-Tosylate(free base)Vascular endothelial growth factor receptor,inhibit,c-Met/HGFR,TAM Receptor,Mer,Tyro3,VEGFR,Ningetinib,Axl,Inhibitor1H-Pyrazole-4-carboxamide, N-[3-fluoro-4-[[7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl]oxy]phenyl]-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-
1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-RefChem:165958N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamideningetinib-tosylateorb1220016orb1296265CHEMBL3984441
データベース識別子
- CAS
1394820-69-9- PubChem CID
- 60165029
- ChEMBL
CHEMBL3984441- UNII
- PW3Q92Z6A4
物性
構造計算による物性
- XLogP
- 4.8
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 986
物理化学的性質
- 比重(密度)
- 1.348 · 1.348±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 15 mg/ml; · DMF: 15 mg/ml; DMF:PBS (pH 7.2) (1:5): 0.16 mg/ml; DMSO: 2 mg/ml
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 11 · 11.00±0.70(Predicted)
- 色
- White to off-white
化学と産業
応用分野
使用Ningetinib, is a potent, orally bioavailable small molecule tyrosine kinase inhibitor (TKI) with IC50s of 6.7, 1.9 and <1.0 nM for c-Met, VEGFR2 and Axl, respectively.
サプライヤー
読み込み中…
公開中の見積依頼
読み込み中…
関連反応
5 件
化合物ノート
読み込み中…