GSK503 - ≥98% , CAS No.1346572-63-1

CAS: 1346572-63-1 Cat. No.: G276508 Summenformel: C₃₁H₃₈N₆O₂ Molekulargewicht: 526.67

QUALITÄT & REINHEIT ≥98%

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-carbimi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

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

Spezifikationen

Synonyme

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-carbimi

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Hinweis

Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504771901

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771901

Kanonisches Lächeln

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)

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water to 5 mM, in DMSO to 25 mM and in ethanol to 50 mM
• Molekulargewicht: 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