GSK-J2 - ≥99% , CAS No.1394854-52-4

CAS: 1394854-52-4 Cat. No.: G275564 Molecular Weight: 389.4

GRADE & PURITY ≥99%

Synonyms

3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid | BCP08263 | SCHEMBL15937902 | CHEBI:131154 | GSK-J2 | F85052 | EX-A7232 | GSK J2 | 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]a

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product description

GSK-J2 is an isomer of GSK-J1 that does not have any specific activity. GSK-J1 is a potent inhibitor of H3K27me3/me2-demethylases JMJD3/KDM6B and UTX/KDM6A.

Specifications

Synonyms

3-[[2-(3-pyridinyl)-6-(1, 2, 4, 5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid | BCP08263 | SCHEMBL15937902 | CHEBI:131154 | GSK-J2 | F85052 | EX-A7232 | GSK J2 | 3-[[2-pyridin-3-yl-6-(1, 2, 4, 5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]a

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Inactive control for GSK-J1 (IC 50 > 100 µM for inhibition of JMJD3) in vitro . Pyridine isoform of GSK-J1.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772310
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772310
• Canonical Smiles: C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CN=CC=C4
• IUPAC Name: 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
• InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
• INCHI: 1S/C22H23N5O2/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26)
• Isomeric SMILES: C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CN=CC=C4
• Molecular Weight: 389.4
• Reaxy-Rn: 28168691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28168691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Benzazepines Beta amino acids and derivatives Dialkylarylamines Secondary alkylarylamines Azepines Aminopyrimidines and derivatives Imidolactams Pyridines and derivatives Benzenoids Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Benzazepine - Beta amino acid or derivatives - Dialkylarylamine - Aminopyrimidine - Azepine - Secondary aliphatic/aromatic amine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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(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: Soluble in DMSO to 100 mM
• Molecular Weight: 389.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 389.185 Da
• Monoisotopic Mass: 389.185 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 517.000
• 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: 1