GSK503 - 10mM in DMSO , CAS No.1346572-63-1

CAS: 1346572-63-1 Cat. No.: G421309 Fórmula: C₃₁H₃₈N₆O₂ Peso molecular: 526.67

GRADE & PURITY 10mM in DMSO

Synonyms

N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyri;(Z)-N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indole-4-carbimidi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Shipped at room temperature. Store at -20°C.

Specifications

Sinónimos

N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyri;(Z)-N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indole-4-carbimidi

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Potent (IC 50 = nM; K i = 3 nM)\xa0and specific EZH2 methyltransferase inhibitor. Selective against EZH1 (IC 50 = 633 nM). At least 4000-fold selective over a panel of 20 other human methyltransferases. Highly selective against a\xa0range of human histone

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Nomes e identificadores

• Pubchem Sid: 528764699
• Sorrisos canónicos: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C(=CN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C)C(C)C)C)C
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-propan-2-ylindole-4-carboxamide
• InChIKey: HRDQQHUKUIKFHT-UHFFFAOYSA-N
• INCHI: 1S/C31H38N6O2/c1-19(2)37-18-21(4)29-25(30(38)33-17-26-20(3)13-22(5)34-31(26)39)14-24(15-27(29)37)23-7-8-28(32-16-23)36-11-9-35(6)10-12-36/h7-8,13-16,18-19H,9-12,17H2,1-6H3,(H,33,38)(H,34,39)
• SMILES isoméricas: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C(=CN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C)C(C)C)C)C
• Peso molecular: 526.67
• Reaxy-Rn: 21957278
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21957278&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Indolecarboxamides and derivatives N-alkylindoles 3-methylindoles Dialkylarylamines Pyridinones N-methylpiperazines Methylpyridines Dihydropyridines Aminopyridines and derivatives Substituted pyrroles Imidolactams Benzenoids 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 - Indolecarboxylic acid derivative - Indolecarboxamide derivative - 3-methylindole - N-alkylindole - 3-alkylindole - Indole or derivatives - Indole - Dialkylarylamine - Methylpyridine - N-alkylpiperazine - N-methylpiperazine - Pyridinone - Dihydropyridine - Aminopyridine - Imidolactam - Benzenoid - Substituted pyrrole - Pyridine - Hydropyridine - Heteroaromatic compound - Pyrrole - 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
• Descrição: 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

Alvos associados (humanos)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (4 Activities)

Discover Target: EZH2

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

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 526.700 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 526.306 Da
• Monoisotopic Mass: 526.306 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 984.000
• 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