1-[1-(4-フルオロフェニル)エチル]-3-[(E)-3-メトキシ-4-(4-メチル-1H-イミダゾール-1-イル)ベンジリデン]ピペリジン-2-オン

E-2012

HCID 11560787
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
870843-42-8
標準SMILES
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey
PUOAETJYKQITMO-LANLRWRYSA-N
分子式
C25H26FN3O2
平均分子量
419.5 g/mol
単同位体質量
419.20090529

概要

E-2012 is a gamma secretase modulator that is being evaluated as a potential new treatment for Alzheimer's disease.

名称と識別子

優先名称
E-2012
IUPAC
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
現地名
1-[1-(4-フルオロフェニル)エチル]-3-[(E)-3-メトキシ-4-(4-メチル-1H-イミダゾール-1-イル)ベンジリデン]ピペリジン-2-オン
英語名
(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one
分子式
C25H26FN3O2
分子量
419.49

名称と別名

870843-42-8E 2012E-2012E20123LSD4Y5F0FDTXSID30468614(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one(3E)-1-((1S)-1-(4-Fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-one2-Piperidinone, 1-((1S)-1-(4-fluorophenyl)ethyl)-3-((3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)methylene)-, (3E)-E2012 cpd(3E)-1-((1S)-1-(4-fluorophenyl)ethyl)-3-((3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)methylidene)piperidin-2-one(3E)-1-((1S)-1-(4-fluorophenyl)ethyl)-3-((3-methoxy-4-(4-methylimidazol-1-yl)phenyl)methylidene)piperidin-2-one
名称をさらに表示
1-[1-(4-フルオロフェニル)エチル]-3-[(E)-3-メトキシ-4-(4-メチル-1H-イミダゾール-1-イル)ベンジリデン]ピペリジン-2-オン(3E)-1-[1-(4-フルオロフェニル)エチル]-3-{[3-メトキシ-4-(4-メチル-1H-イミダゾール-1-イル)フェニル]メチリデン}ピペリジン-2-オンCS-510E 2012, 10 mM in DMSOE 2012,E-2012,γ-secretase,inhibit,Inhibitor,E2012,Gamma secretase1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-Methoxy-4-(4-Methyl-1H-iMidazol-1-yl)phenyl]Methylene]-(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pip(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperi
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one(3E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-oneRefChem:920778DTXCID20419433(E)-1-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-3-[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)BENZYLIDENE]PIPERIDIN-2-ONE(S,E)-1-(1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene)piperidin-2-oneCHEMBL1224151C25H26FN3O2

データベース識別子

CAS
870843-42-8
PubChem CID
11560787
DTXSID
DTXSID30468614
ChEMBL
CHEMBL1224151
UNII
3LSD4Y5F0F

物性

構造計算による物性

XLogP
4.3
極性表面積
47.4 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
5
重原子数
31

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

沸点
649.2 · 649.2±55.0 °C(Predicted)
比重(密度)
1.19 · 1.19±0.1 g/cm3(Predicted)
貯蔵温度
-20 °C · Store at -20°C
溶解性
10 mg/mL; · DMF: 10mg/mL; DMSO: 10mg/mL; DMSO:PBS (pH 7.2) (1:3): 0.25mg/mL; Ethanol: 10mg/mL
酸解離定数(Pka)
5.67 · 5.67±0.61(Predicted)
外見
Powder

安全と法規制

安全データ

注意喚起語
警告
危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302

化学と産業

薬理情報

Mechanism of Action · 1 件

Gamma secretase plays a role in the production of beta-amyloid, a major component of plaque in the brain, which is thought to be a cause of Alzheimer's disease. E2012 is a new chemical entity discovered by Eisai and, in preclinical (laboratory) research, has shown some potential to reduce the production of beta-amyloid by modulating the function of gamma secretase.

MeSH Pharmacological Classification · 1 件

Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types.

上流・下流製品情報

サプライヤー55 社

广州诚创生物科技有限公司18027266590 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]

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