エノキシモン

Enoximone

HCID 53708CAS 77671-31-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
分子式: C12H12N2O2S
平均分子量: 248.3 g/mol
単同位体質量: 248.06194862

概要

Enoximone is an aromatic ketone.

名称と識別子

優先名称: Enoximone
IUPAC: 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one
現地名: エノキシモン
英語名: Enoximone
分子式: C12H12N2O2S
分子量: 248.3

名称と別名

ENOXIMONE77671-31-9PerfanFenoximoneMDL-17043EnoximonumEnoximonaMDL 17,0434-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-oneDTXSID8045147C7Z4ITI7L74-Methyl-5-(p-(methylthio)benzoyl)-4-imidazolin-2-one

名称をさらに表示

1,3-ジヒドロ-4-メチル-5-[4-(メチルチオ)ベンゾイル]-2H-イミダゾール-2-オンエノキシモンペルファンフェノキシモン4-メチル-5-[4-(メチルスルファニル)ベンゾイル]-2,3-ジヒドロ-1H-イミダゾール-2-オンPedaneRMI-17043Enoximone USP/EP/BPEnoximone, 10 mM in DMSO4-Methyl-5-(4-(methylthio)benzoyl)-1H-imidazol-2(3H)-one1,3-DIHYDRO-4-METHYL-5-[4-METHYLTHIOBENZOYL]-2H-IMIDAZOL-2-ONE

DTXCID60251472H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]-4-methyl-5-((4-(methylsulfanyl)phenyl)carbonyl)-2,3-dihydro-1H-imidazol-2-one4-methyl-5-{[4-(methylsulfanyl)phenyl]carbonyl}-2,3-dihydro-1H-imidazol-2-oneMDL17043MDL 17043MDL17,043

データベース識別子

CAS: 77671-31-9
PubChem CID: 53708
DTXSID: DTXSID8045147
ChEMBL: CHEMBL249856
ChEBI: CHEBI:135010
UNII: C7Z4ITI7L7
EC Number: 989-259-7
Nikkaji: J22.780C

物性

構造計算による物性

XLogP: 1.6
極性表面積: 83.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 371

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.55

Solubility6.82e-02 g/L

Melting Point256 °C

Physical DescriptionSolid

物理化学的性質

融点: 255 · 255-258°C
比重(密度): 1.33 · 1.33
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 28 mg/mL、可溶 · DMSO: 28 mg/mL、可溶
酸解離定数(Pka): 10.37 · 10.37±0.70(Predicted)
外見: 個体
色: ライトイエロー
InChI: 1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
SMILES: CSc1ccc(cc1)C(=O)C2=C(C)NC(=O)N2
CAS データベース: 77671 · 77671-31-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS ClassificationNot Classified

危険有害性情報

Other Safety InformationIMAP assessments - 2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
ridadr: 3249
hazard_class: 6.1(b)
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

ATC Code · 2 件

C - Cardiovascular system

QC - Cardiovascular system

Protein Binding85%

Pharmacodynamics · 1 件

Enoximone is a phosphodiesterase inhibitor (type III) that increases the force of contraction of the heart and dilates blood vessels. In June 2005, Myogen announced that they were discontinuing development of enoximone due to negative results. The drug is approved for use in the UK.

Mechanism of Action · 1 件

Further research is required to determine accurately the mechanism of action of drugs with phosphodiesterase inhibitory activity, however, inhibition of PDE3 inhibits degredation of cGMP. This allows for increased NO release and vascular relaxation.

Biological Half-Life4-10 hours

Metabolism/MetabolitesHepatic oxidation

応用分野

説明Enoximone is a phosphodiesterase inhibitor indicated for selective use as a cardiostimulant in heart transplant patient maintenance. It is currently being investigated for other indications including acute congestive heart failure.

使用Enoximone is a phosphodiesterase inhibitor used in the treatment of congestive heart failure and is selective to phosphodiesterase 3. Potent PDE-3 inhibitor.

上流・下流製品情報

上流原料

亜硝酸酢酸エチル

サプライヤー49 社

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