基本情報
- CAS
309913-83-5- 標準SMILES
C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl- InChIKey
ZMELOYOKMZBMRB-DLBZAZTESA-N- 分子式
- C27H30ClFN4O3
- 平均分子量
- 513 g/mol
- 単同位体質量
- 512.1990467
概要
Talmapimod is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a dicarboxylic acid diamide, a N-acylpiperazine, a N-alkylpiperazine, an indolecarboxamide, a chloroindole, an aromatic amide, an aromatic ketone and a member of monofluorobenzenes.
名称と識別子
- 優先名称
- Talmapimod
- IUPAC
- 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
- 現地名
- タルマピモド
- 英語名
- talmapimod
- 分子式
- C27H30ClFN4O3
- 分子量
- 513
名称と別名
Talmapimod309913-83-5SCIO-469SCIO 469Scios 469B1E00KQ6NTCHEBI:906832-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide2-(6-Chloro-5-{[(2r,5s)-4-(4-Fluorobenzyl)-2,5-Dimethylpiperazin-1-Yl]carbonyl}-1-Methyl-1h-Indol-3-Yl)-N,N-Dimethyl-2-Oxoacetamide1H-Indole-3-acetamide, 6-chloro-5-(((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethyl-1-piperazinyl)carbonyl)-N,N,1-trimethyl-alpha-oxo-2-(6-chloro-5-(((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide2-(6-chloro-5-{(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
名称をさらに表示
タルマピモドUnii-B1E00kq6ntTalMapiMod (SCIO-469)SCIO 469 - TalmapimodTalmapimod hydrochlorideTalmapimod, 10 mM in DMSOSCIO469
talmapimodum1H-Indole-3-acetamide, 6-chloro-5-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]carbonyl]-N,N,1-trimethyl-alpha-oxo-2-(6-chloro-5-((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide2-(6-chloro-5-((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methylindol-3-yl)-N,N-dimethyl-2-oxoacetamide2-[6-Chloro-5-[[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl]-1-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamideRefChem:890880SCIO 469 hydrochloriderac-Talmapimod
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 65.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 836
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.6
物理化学的性質
- 沸点
- 658 · 658.0±65.0 °C(Predicted)
- 比重(密度)
- 1.29 · 1.29
- 貯蔵温度
- 4 °C · Desiccate at +4°C
- 溶解性
- DMSO: soluble
- 外見
- A crystalline solid
- 酸解離定数(Pka)
- 6.52 · 6.52±0.70(Predicted)
- 色
- Pink to red
- InChIKey
- ZMELOYOKMZBMRB-DLBZAZTESA-N
- SMILES
- O=C(C(C1=CN(C2=C1C=C(C(Cl)=C2)C(N3[C@@H](CN([C@H](C3)C)CC4=CC=C(C=C4)F)C)=O)C)=O)N(C)C
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- wgk
- WGK 3
- hs_code
- 2924297099
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Mechanism of Action
SCIO-469 inhibits p38 kinase, a stimulatory modulator of pro-inflammatory factors including tumor necrosis factor-alpha (TNFa), interleukin-1 (IL-1), and cyclooxygenase-2 (COX-2), all of which are known to contribute to both symptoms and disease progression in patients with Rheumatoid Arthritis (RA). Existing protein-based products that antagonize TNFa have been shown to markedly relieve the symptoms and retard the progression of RA. It also has the potential for additional benefits associated with its inhibition of IL-1 and COX-2.
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