基本情報
- CAS
206648-13-7- 標準SMILES
C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O- InChIKey
DPFHVUSPVHRVFL-YFKPBYRVSA-N- 分子式
- C11H13BrN3O5P
- 平均分子量
- 378.12 g/mol
- 単同位体質量
- 376.97762
概要
CGP 78608 is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 M respectively). Anticonvulsant in vivo following systemic administration. It has a role as an anticonvulsant and a NMDA receptor antagonist. It is a member of phosphonic acids, an organobromine compound, a quinoxaline derivative and a secondary amino compound. It contains a CGP 78608(1+).
名称と識別子
- 優先名称
- Cgp-78608
- IUPAC
- [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid
- 英語名
- CGP 78608 hydrochloride
- 分子式
- C11H13BrN3O5P
- 分子量
- 378.12
名称と別名
CGP 78608206648-13-7CGP-78608E53G4C95XT[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acidDTXSID6043886CHEBI:64061P-((1S)-1-(((7-Bromo-1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)amino)ethyl)phosphonic acidPhosphonic acid, P-((1S)-1-(((7-bromo-1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)amino)ethyl)-((1S)-1-(((7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)amino)ethyl)phosphonic acidRefChem:124815DTXCID4023886
名称をさらに表示
CGP78608HClCGP 78608 hydrochlorCGP 78608 hydrochloridePhosphonic acid, P-[(1S)-1-[[(7-bromo-1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl]amino]ethyl]-((1S)-1-(((7-Bromo-1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl)amino)ethyl]phosphonicacidhydrochloride[(1S)-1-[[(7-BROMO-1,2,3,4-TETRAHYDRO-2,3-DIOXO-5-QUINOXALINYL)METHYL]AMINO]ETHYL]PHOSPHONIC ACID HYDROCHLORIDE
[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acidCHEMBL86313(S)-(1-(((7-Bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)amino)ethyl)phosphonic acidNCGC00025184-01Tocris-1493(S)-(1-(((7-Bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)amino)ethyl)phosphonic acid hydrochlorideUNII-E53G4C95XTorb1739531
物性
構造計算による物性
- XLogP
- -3.1
- 極性表面積
- 128 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 484
物理化学的性質
- 比重(密度)
- 1.757 · 1.757±0.06 g/cm3(Predicted)
- 貯蔵温度
- Store at RT
- 溶解性
- 41.46 mg/ml · <41.46mg/ml in 2.2eq. NaOH
- 酸解離定数(Pka)
- 0.66 · 0.66±0.10(Predicted)
化学と産業
応用分野
使用CGP 78608 is a potent and selective NMDA antagonist.
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