Enozertinib
基本情報
- CAS
2489185-38-6- 標準SMILES
C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1- InChIKey
NNDXFTMFJKUUQA-SSEXGKCCSA-N- 分子式
- C35H42F2N8O3
- 平均分子量
- 660.8 g/mol
- 単同位体質量
- 660.33479356
概要
Enozertinib is an orally bioavailable, central nervous system (CNS) penetrating, mutant-selective covalent inhibitor of epidermal growth factor receptor (EGFR; ErbB1) and human epidermal growth factor receptor 2 (HER2; EGFR2; ErbB2) alterations, including exon 20 insertion (Ex20ins) mutations, with potential antineoplastic activity. Upon oral administration, enozertinib selectively targets, irreversibly binds to and inhibits the activity of EGFR or HER2 insertions or mutations. This prevents EGFR/HER2-mediated signaling. This may induce cell death and inhibit tumor growth in EGFR/HER2-overexpressing tumor cells. Enozertinib is able to penetrate the blood-brain-barrier (BBB) and may therefore exert its activity against EGFR Ex20ins-driven CNS primary tumors and CNS metastases. The ErbB receptor tyrosine kinase family is involved in key cellular functions, including cell growth and survival. EGFR and HER2 alterations constitutively upregulate kinase activity.
名称と識別子
- 優先名称
- Enozertinib
- IUPAC
- N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
- 英語名
- N-[2-[4-(4-Cyclopropyl-1-piperazinyl)-1-piperidinyl]-5-[[6-[(3R)-3-(3,5-difluorophenyl)-2-isoxazolidinyl]-4-pyrimidinyl]amino]-4-methoxyphenyl]-2-propenamide
- 分子式
- C35H42F2N8O3
- 分子量
- 660.76
名称と別名
Enozertinib2489185-38-6N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamideenozertinib [INN]DU24UP8R94orb3028519SCHEMBL27215585SCHEMBL30888695GTPL13744ENOZERTINIB (ORIC-114)example 57 [US11466000B2]AT48506
名称をさらに表示
ORIC-1142-Propenamide, N-[2-[4-(4-cyclopropyl-1-piperazinyl)-1-piperidinyl]-5-[[6-[(3R)-3-(3,5-difluorophenyl)-2-isoxazolidinyl]-4-pyrimidinyl]amino]-4-methoxyphenyl]-
T206612(R)-N-(2-(4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl)-5-((6-(3-(3,5-difluorophenyl)isoxazolidin-2-yl)pyrimidin-4-yl)amino)-4-methoxyphenyl)acrylamideN-(2-(4-(4-cyclopropylpiperazine-1-yl)piperidine-1-yl)-5-((6-((R)-3-(3,5-difluorophenyl)isoxazolidine-2-yl)pyrimidine-4-yl)amino)-4-methoxyphenyl)acrylamideN-[2-[4-(4-Cyclopropyl-1-piperazinyl)-1-piperidinyl]-5-[[6-[(3R)-3-(3,5-difluorophenyl)-2-isoxazolidinyl]-4-pyrimidinyl]amino]-4-methoxyphenyl]-2-propenamide
物性
構造計算による物性
- XLogP
- 5.3
- 極性表面積
- 98.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 12
- 回転可能結合数
- 10
- 重原子数
- 48
- 形式電荷
- 0
- 複雑度
- 1,060
物理化学的性質
- 比重(密度)
- 1.348 · 1.348±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- 酸解離定数(Pka)
- 12.46 · 12.46±0.70(Predicted)
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
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