4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide

• ChemBase编号: 716
• 分子式: C17H16ClFN2O2
• 平均质量: 334.7725432
• 单一同位素质量: 334.08843366
• SMILES: Clc1ccc(/C(=C\2/C=C(F)C=CC2=O)/NCCCC(=O)N)cc1
• Canonical SMILES: NC(=O)CCCN/C(=C/1\C=C(F)C=CC1=O)/c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+
• InChIKey: DWEQWXSKOHHBNT-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide
• IUPAC传统名: gabren
• 商标名: Gabren; Gabrene
• 别名: Progabidum [INN-Latin]; Progabide [Usan:Ban:Inn]; Progabida [INN-Spanish]; Halogabide; Progabide

登记号

• CAS号: 62666-20-0
• PubChem SID: 160964179; 46506568
• PubChem CID: 5361323

理论计算性质

JChem

• Acid pKa: 15.315554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7826178
• LogD (pH = 7.4): 1.7963965
• Log P: 1.796575
• 摩尔折射率: 91.2219 cm^3
• 极化性: 33.218235 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -4.88
• 溶解度: 4.42e-03 g/l

分子性质

理化性质

• 溶解度: 70.9 mg/L
• 疏水性(logP): 2.6

详细说明

DrugBank - DB00837

• Drug Groups: approved
• Description: Progabide is an analog and prodrug of gamma-aminobutyric acid. It is commonly used in the treatment of epilepsy. It has agonistic activity for both the GABAA and GABAB receptors. Progabide has been investigated for many diseases besides epilepsy, including Parkinson's disease, schizophrenia, clinical depression and anxiety disorder with varying success.
• Indication: Indicated for the treatment of epilepsy.
• Pharmacology: Progabide, a fatty acid derivative, is a GABA receptor agonist used to treat the symptoms of epilepsy.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic
• Absorption: Well absorbed with a bioavailability of 60%
• Half Life: 4 hours
• Protein Binding: 95%
• References: Bartholini G, Scatton B, Zivkovic B, Lloyd KG: GABA receptor agonists and extrapyramidal motor function: therapeutic implications for Parkinson's disease. Adv Neurol. 1987;45:79-83. [Pubmed]
• External Links: Wikipedia

参考文献

• Bartholini G, Scatton B, Zivkovic B, Lloyd KG: GABA receptor agonists and extrapyramidal motor function: therapeutic implications for Parkinson's disease. Adv Neurol. 1987;45:79-83. Pubmed