ChemSpider 2D Image | Tubastatin A | C20H21N3O2

Tubastatin A

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID28295021

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1239262-52-2 [RN]
Benzamide, N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]- [ACD/Index Name]
N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamide
N-hydroxy-4-({2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzamide
N-Hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamid [German] [ACD/IUPAC Name]
N-Hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide [ACD/IUPAC Name]
N-Hydroxy-4-[(2-méthyl-1,2,3,4-tétrahydro-5H-pyrido[4,3-b]indol-5-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Tubastatin A
[1239262-52-2] [RN]
[1252003-15-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2XTSOX1NF8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      HDAC inhibitor TargetMol T1966

    • Chemical Class:

      A pyridoindole that is 1,2,3,4-tetrahydro-5<element>H</element>-pyrido[4,3-<ital>b</ital>]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a <ital>p</ital>-[<element>N</element>-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 ( 57-fold). ChEBI CHEBI:94186
      A pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]b enzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). ChEBI CHEBI:94186
      A pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by; a p-[N-(hydroxy)aminocarbonyl ]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (; 57-fold). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94186

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13271A
      Cell Cycle/DNA Damage; MedChem Express HY-13271A
      Chromatin/Epigenetic TargetMol T1966
      HDAC MedChem Express HY-13271A
      HDAC6 TargetMol T1966
      Tubastatin A is a potent and selective HDAC6 inhibitor with IC50 of 15 nM; is selective (1000-fold more) against all other isozymes except HDAC8 (57-fold more).; IC50 Value: 15 nM; Target: HDAC6; in vitro: Tubastatin A is selective at all isozymes except HDAC8 and maintains over 1000-fold selectivity against all isoforms excluding HDAC8, where it has approximately 57-fold selectivity. MedChem Express HY-13271A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 23.29
Polar Surface Area: 58 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 260.4±7.0 cm3

Click to predict properties on the Chemicalize site


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