基本情報
- CAS
136164-66-4- 標準SMILES
CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O- InChIKey
AALSSIXXBDPENJ-FYWRMAATSA-N- 分子式
- C21H30O6
- 平均分子量
- 378.5 g/mol
- 単同位体質量
- 378.20423868
概要
Erenapurstat is an orally bioavailable inhibitor of apurinic/apyrimidinic endonuclease 1/reduction-oxidation (redox) effector factor-1 (APE1/Ref-1; APEX1), with potential anti-angiogenic and antineoplastic activities. Upon administration, erenapurstat selectively targets and binds to APE1/Ref-1. This inhibits the redox-dependent signaling activity of APE1/Ref-1, by preventing the reduction and activation of numerous APE1/Ref-1-dependent oncogenic transcription factors (TFs), such as nuclear factor kappa B (NF-kB), AP-1, STAT3, p53, NRF2 and HIF-1alpha, that are involved in signaling, cell proliferation, tumor progression and survival of cancer cells. Therefore, this agent inhibits the activation of multiple TF-mediated signaling pathways and inhibits tumor cell proliferation and survival. APE1/Ref-1, a multifunctional protein overexpressed in many cancer cell types, plays a key role as a redox regulator of transcription factor activation and in base excision repair upon DNA damage. It drives cancer cell proliferation, migration, drug resistance, angiogenesis and inflammation and its expression level correlates with increased tumor aggressiveness and decreased patient survival. Erenapurstat specifically blocks the redox activity of APE1/Ref-1 and does not affect its ability to act as a DNA repair endonuclease.
名称と識別子
- 優先名称
- APE1/Ref-1 Redox Inhibitor APX3330
- IUPAC
- (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
- 英語名
- E 3330
- 分子式
- C21H30O6
- 分子量
- 378.46
名称と別名
名称をさらに表示
データベース識別子
- CAS
136164-66-4- PubChem CID
- 6439397
- DTXSID
DTXSID201121926- ChEMBL
CHEMBL578390- UNII
- 11267UI968
- EC Number
- 693-030-4
- Nikkaji
- J529.202F
物性
構造計算による物性
- XLogP
- 5.3
- 極性表面積
- 89.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 12
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 666
物理化学的性質
- 融点
- 56 · 56-57 °C
- 沸点
- 542.2 · 542.2±50.0 °C(Predicted)
- 比重(密度)
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 20 mg/mL · DMSO:>20mg/mL
- 酸解離定数(Pka)
- 4.29 · 4.29±0.19(Predicted)
- 外見
- 粉
- 色
- 赤からオレンジ
- InChI
- 1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
- InChIKey
- AALSSIXXBDPENJ-FYWRMAATSA-N
- SMILES
- CCCCCCCCC\C(=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O
安全と法規制
GHS分類
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
安全データ
- wgk
- WGK 3
- Hazard Classifications
- Aquatic Chronic 4
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用E 3330 is a potent and selective APE1 inhibitor used in the treatment for age related macular degeneration.
サプライヤー43 社
関連反応
化合物ノート
読み込み中…