GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

N-[(1, 2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-pyrazolo[3, 4-b]pyridine-4-carboxamide

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Potent and selective SAM-competitive EZH2 lysine methyltransferase inhibitor (IC50= 11 nM). Selectively binds EZH2 over a panel of 22 methyltransferases. Reduces global level of the PRC2-associated mark H3K27me3 in K562 cells. Suppresses cell growth in CM

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

Names and Identifiers

• Canonical Smiles: CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=CC(=NC3=C2C=NN3C(C)C)C4=CN=C(C=C4)N5CCN(CC5)C
• IUPAC Name: N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
• InChIKey: LQTWDAYNGMMHLV-UHFFFAOYSA-N
• INCHI: 1S/C30H38N8O2/c1-6-7-21-14-20(4)34-30(40)24(21)17-32-29(39)23-15-26(35-28-25(23)18-33-38(28)19(2)3)22-8-9-27(31-16-22)37-12-10-36(5)11-13-37/h8-9,14-16,18-19H,6-7,10-13,17H2,1-5H3,(H,32,39)(H,34,40)
• Isomeric SMILES: CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=CC(=NC3=C2C=NN3C(C)C)C4=CN=C(C=C4)N5CCN(CC5)C
• Molecular Weight: 542.69
• Reaxy-Rn: 29521595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29521595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Bipyridines and oligopyridines Pyridinecarboxamides Pyrazolopyridines Dialkylarylamines Pyridinones N-methylpiperazines Methylpyridines Dihydropyridines Aminopyridines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Bipyridine - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Pyrazolopyridine - Dialkylarylamine - Methylpyridine - N-alkylpiperazine - N-methylpiperazine - Pyridinone - Dihydropyridine - Aminopyridine - Imidolactam - Pyridine - Hydropyridine - Heteroaromatic compound - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2 Activities)

Discover Target: EZH2

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)

Discover Target: EZH2

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

Associated Targets(non-human)

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

• Molecular Weight: 542.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 542.312 Da
• Monoisotopic Mass: 542.312 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 988.000
• 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