Tubastatin A HCl - ≥98% , CAS No.1310693-92-5

CAS: 1310693-92-5 Cat. No.: T129677 Molecular Weight: 371.86 PubChem CID: 57336514

GRADE & PURITY ≥98%

Synonyms

BCP02887 | 4-((2-Methyl-3,4-dihydro-1H-pyrido(4,3-b)indol-5-yl)methyl)benzenecarbohydroxamic acid hydrochloride | N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide;hydrochloride | TSA HCl | UNII-UHCM2AYJVX | CCG-268318 | SW219

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tubastatin A HCl is a potent and selective HDAC6 inhibitor with IC50 of 15 nM in a cell-free assay. It is selective (1000-fold more) against all other isozymes except HDAC8 (57-fold more).
An HDAC6 inhibitor

Specifications

Synonyms

BCP02887 | 4-((2-Methyl-3, 4-dihydro-1H-pyrido(4, 3-b)indol-5-yl)methyl)benzenecarbohydroxamic acid hydrochloride | N-hydroxy-4-[(2-methyl-3, 4-dihydro-1H-pyrido[4, 3-b]indol-5-yl)methyl]benzamide;hydrochloride | TSA HCl | UNII-UHCM2AYJVX | CCG-268318 | SW219

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent HDAC6 inhibitor (IC50= 0.015 μM). Exhibits some selectively for HDAC6 over HDAC8 and 1 (IC50values are 0.854 and 16.4 μM, respectively). Induces elevated levels of α-tubulin and protects against glutathione-induced oxidative stress in primary neur

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771547
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771547
• Canonical Smiles: CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO.Cl
• IUPAC Name: N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide;hydrochloride
• InChIKey: LJTSJTWIMOGKRJ-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O2.ClH/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);1H
• Isomeric SMILES: CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO.Cl
• PubChem CID: 57336514
• Molecular Weight: 371.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: 3-alkylindoles Benzoic acids and derivatives Benzoyl derivatives Aralkylamines Substituted pyrroles Heteroaromatic compounds Trialkylamines Hydroxamic acids Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Indole - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Hydroxamic acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HDAC6 Tclin Histone deacetylase 6 (1 Activities)

Discover Target: HDAC6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 3.72, Max Conc. mM: 10 with gentle warming
• Sensitivity: Heat Sensitive
• Molecular Weight: 371.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 371.14 Da
• Monoisotopic Mass: 371.14 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 478.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3