N-{4-[(2R,4R,6S)-4-{[(diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl}-N'-hydroxyoctanediamide hydrate

• ChemBase编号: 153251
• 分子式: C41H45N3O8S
• 平均质量: 739.8763
• 单一同位素质量: 739.29273642
• SMILES: c1ccc(cc1)c1c(oc(n1)SC[C@H]1C[C@H](O[C@H](O1)c1ccc(cc1)NC(=O)CCCCCCC(=O)NO)c1ccc(cc1)CO)c1ccccc1.O
• Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)c2ccccc2)c2ccccc2)C[C@H](O1)c1ccc(cc1)CO.O
• InChI: InChI=1S/C41H43N3O7S.H2O/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48;/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47);1H2/t34-,35+,40+;/m1./s1
• InChIKey: FXNUQEWFGFQQBB-BCQYVYEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2R,4R,6S)-4-{[(diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl}-N'-hydroxyoctanediamide hydrate
• IUPAC传统名: N-{4-[(2R,4R,6S)-4-{[(diphenyl-1,3-oxazol-2-yl)sulfanyl]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl}-N'-hydroxyoctanediamide hydrate
• 别名: N1-[4-[(2R,4R,6S)-4-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N8-hydroxy-octanediamide; Tubacin

登记号

• CAS号: 537049-40-4
• PubChem SID: 162247390
• PubChem CID: 71311621

理论计算性质

• Acid pKa: 8.907536
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 7.520268
• LogD (pH = 7.4): 7.5072083
• Log P: 7.520437
• 摩尔折射率: 201.8303 cm^3
• 极化性: 80.55252 Å^3
• 极化表面积: 143.15 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to tan powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C41H43N3O7S

详细说明

Sigma Aldrich - SML0065

Biochem/physiol Actions
Tubacin is a selective inhibitor of histone deacetylase 6 (HDAC6), a predominantly cytoplasmic class II histone deacetylase that is involved in many cellular processes, including degradation of misfolded proteins, cell migration, and cell-cell interaction. Tubacin selectively inhibit HDAC6-mediated alpha -tubulin deacetylation.