基本情報
- CAS
131741-08-7- 標準SMILES
CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1- InChIKey
WHXMKTBCFHIYNQ-UHFFFAOYSA-N- 分子式
- C14H12N6O
- 平均分子量
- 280.28 g/mol
- 単同位体質量
- 280.10725903
概要
A hydrazone and pyridazine derivative; the levo-form is a phosphodiesterase III inhibitor, calcium-sensitizing agent, and inotropic agent that is used in the treatment of HEART FAILURE.
名称と識別子
- 優先名称
- Simendan
- IUPAC
- 2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
- 現地名
- シメンダン
- 英語名
- Simendan
- 分子式
- C14H12N6O
- 分子量
- 280.28
名称と別名
Simendan131741-08-7349552KRHKDTXSID20861357Propanedinitrile, ((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)-Propanedinitrile, 2-[2-[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazinylidene]-((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrileMesoxalonitrile (+-)-(p-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazonePropanedinitrile, 2-(2-(4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazinylidene)-simendanumRefChem:183070DTXCID50210096
名称をさらに表示
シメンダンrac-(R*)-1,4-ジヒドロ-4α*-メチル-3-[4-[2-(ジシアノメチレン)ヒドラジノ]フェニル]ピリダジン-6(5H)-オンSimendan USP/EP/BPLEVOFLUOROCARBOXYLICACIDLevosimendan Impurity 24rac-Levosimendan (Simendan)2-[[4-(6-keto-4-methyl-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazono]malononitrileR-(-)-4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl hydrozono-propanedinitrile
1-cyano-N-(4-(6-hydroxy-4-methyl-4,5-dihydropyridazin-3-yl)phenyl)methanecarbohydrazonoyl cyanideSimendan [INN]Levosimendan Impurity 162-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanideUNII-349552KRHK[[4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]-propanedinitrile[4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]carbonohydrazonoyl dicyanide
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 3
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 549
物理化学的性質
- 融点
- 238 °C · >238°C (dec.)
- 比重(密度)
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 溶解性
- DMSO（わずかに）、THF（わずかに、超音波処理）
- 酸解離定数(Pka)
- 6.12 · 6.12±0.10(Predicted)
- 外見
- 個体
- 色
- イエローからダークイエロー
- InChI
- InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)
- InChIKey
- WHXMKTBCFHIYNQ-UHFFFAOYSA-N
- SMILES
- C(#N)/C(=N/NC1=CC=C(C2=NNC(=O)CC2C)C=C1)/C#N
- CAS データベース
- 131741 · 131741-08-7(CAS DataBase Reference)
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Drugs used to cause dilation of the blood vessels.
Compounds that specifically inhibit PHOSPHODIESTERASE 3.
応用分野
使用Simendan is the racemic mixture of Levosimendan (L378000) which is a positive inotropic agent with vasodilating activity.
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