APE1/Ref-1 Redox Inhibitor APX3330

HCID 6439397

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

E3330136164-66-4E 3330E-3330APX-3330APX333011267UI968APX 3330(2E)-3-(5-(2,3-Dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic acidAPE1/REF-1 REDOX INHIBITOR APX3330(2E)-2-[(4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]undecanoic acidUndecanoic acid, 2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-, (E)-
名称をさらに表示
CS-1756APX-3330 ,S7445E3330 (APX-3330)E3330, 10 mM in DMSO(E)-2-((4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylene)undecanoic acid
((2E)-2-((4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)-undecanoic Acid(2E)-2-((4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene)undecanoic acid[(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-undecanoic AcidUNDECANOIC ACID, 2-((4,5-DIMETHOXY-2-METHYL-3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)METHYLENE)-, (2E)-Undecanoic acid, 2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methylene]-, (2E)-RefChem:558393APE1/Ref-1 Inhibitor APX3330(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

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

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)

安全と法規制

GHS分類

GHS Classification · 3 件

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

Hazard Classes and CategoriesAquatic Chronic 4 (100%)

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

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

関連反応

2 件

化合物ノート

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