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Tubastatin A

Tubastatin A structure

CAS No:
1252003-15-8
Formula:
C20H21N3O2
Chemical Name:
Tubastatin A
Synonyms:
Benzamide,N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]-;N-Hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide;Tubastatin A
Categories:
Biochemical Engineering > Inhibitors

Description

ChEBI: 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)aminoca bonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold).

Tubastatin A is 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). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a pyridoindole, a hydroxamic acid and a tertiary amino compound.

Tubastatin A Basic Attributes

Molecular Weight：

335.39964

Exact Mass：

335.40

UNII：

2XTSOX1NF8

Characteristics

PSA：

57.5

XLogP3：

2.3

Density：

1.28±0.1 g/cm3(Predicted)

Drug Information

MeSH Entry Terms：

tubastatin A

Tubastatin A Use and Manufacturing

triphosgene (150mg, 0.5mmol)Dissolve in 10 mL of dichloromethane under anhydrous anaerobic conditions.Cool to minus 78 °C, Add 10 mL of mixed solvent of pyridine and dichloromethane with stirring(pyridine: dichloromethane volume ratio = 1:9), The solution gradually appeared pale yellow from colorless and transparent, and a pale yellow precipitate gradually formed. After stirring for 15 minutes, Methyl 2-hydroxy-4-(2-hydroxy-3, 5-dichlorobenzyl)aminobenzoate (methyl ester of ZL006, Synthetic method: Bioorganic & Medicinal Chemistry Letters, 2016, 26:2152-2155, 342mg, 1mmol)Dissolved in 10 mL of dichloromethane and added to the reaction flask over 30 minutes.Continue to be below zero when you are finished addingStir at 78°C for 30 minutes, Then it was raised to room temperature and reacted for 8 hours. 8 hours later,

Computed Properties

Molecular Weight:335.4
XLogP3:2.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:335.16337692
Monoisotopic Mass:335.16337692
Topological Polar Surface Area:57.5
Heavy Atom Count:25
Complexity:478
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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