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Tubastatin A

CAT: 0607-A4101-SSize: Evaluation SampleDry Ice: NoHazardous: No
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Description
HDAC6 inhibitor,potent and selective
CAS Number
1252003-15-8
Product Name Alternative
N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamide
Field of Research
Chromatin Epigenetics HDAC DNA Damage DNA Repair HDAC
Purity
0.98
Form
A solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥10.75 mg/mL in DMSO
Smiles
O=C(C1=CC=C(CN2C3=C(C4=C2C=CC=C4)CN(CC3)C)C=C1)NO
Molecular Formula
C20H21N3O2
Molecular Weight
335.4
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Tubastatin A

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 hydroxamic acid, a pyridoindole and a tertiary amino compound.

CAS Number1252003-15-8
PubChem CID49850262
IUPAC NameN-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
Molecular FormulaC20H21N3O2
Molecular Weight335.4
XLogP2.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity478
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO
InChI
InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
InChIKey
GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tubastatin A
CAS: 1252003-15-8
CID: 49850262
Formula: C20H21N3O2
MW: 335.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass335.16337692
Monoisotopic Mass335.16337692
Topological Polar Surface Area57.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T29023-01Tubastatin
T1966-01Tubastatin A

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