EBI-2511 - Moligand™, ≥98% , Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit, CAS No.2098546-05-3, Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

CAS: 2098546-05-3 Cat. No.: E414124 Peso molecular: 576.77

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-​Benzofurancarboxamid​e,N-​[(1,​2-​dihydro-​4,​6-​dimethyl-​2-​oxo-​3-​pyridinyl)​methyl]​-​5-​ethyl-​6-​[ethyl(tetrahydro-​2H-​pyran-​4-​yl)​amino]​-​2-​[1-​(1-​methylethyl)​-​4-​piperidinyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

EBI-2511 EBI-2511 is a highly potent and orally active EZH2 inhibitor with an IC50 of 4 nM for EZH2(A667G).

Targets

EZH2(A667G) (Cell-free assay) 4 nM

In vivo

In in vivo experiments, rats are administrated with dosages of 5 mg/kg EBI-2511 (p.o.) and 0.5 mg/kg EBI-2511 (i.v.). Mice are administrated with dosages of 10 mg/kg p.o. and 1.0 mg/kg i.v. For i.v. administration, the clearance of EBI-2511 is modest with CLz/F of 26 and 32 mL/min/kg in rats and mice, respectively. After a single 5 and 10 mg/kg oral dose of a CMC-Na suspension of EBI-2511 to rats and mice, its AUC_0‑t reaches 239 and 774 ng/mL·h with oral bioavailability of 9% and 16%, respectively. plasma protein binding of EBI-2511 in human, rat, and mouse are 93.9%, 94.0%, and 92.7%, respectively.

Cell Research(from reference)

Cell lines：Pfeiffer cells 

Incubation Time：5 days 

Specifications

Sinónimos

4-​Benzofurancarboxamid​e, N-​[(1, ​2-​dihydro-​4, ​6-​dimethyl-​2-​oxo-​3-​pyridinyl)​methyl]​-​5-​ethyl-​6-​[ethyl(tetrahydro-​2H-​pyran-​4-​yl)​amino]​-​2-​[1-​(1-​methylethyl)​-​4-​piperidinyl]​-

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

EBI-2511 is a highly potent and orally active EZH2 inhibitor with an IC50 of 4 nM for EZH2(A667G).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

Pureza

≥98%

Propiedades del producto

• ALogP: 4.484
• hba_count: 4
• Recuento HBD: 2
• Enlace rotable: 9

Nombres e identificadores

• Pubchem Sid: 504773140
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773140
• Sonrisas canónicas: CCC1=C(C2=C(C=C1N(CC)C3CCOCC3)OC(=C2)C4CCN(CC4)C(C)C)C(=O)NCC5=C(C=C(NC5=O)C)C
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-propan-2-ylpiperidin-4-yl)-1-benzofuran-4-carboxamide
• InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
• INCHI: 1S/C34H48N4O4/c1-7-26-29(38(8-2)25-11-15-41-16-12-25)19-31-27(18-30(42-31)24-9-13-37(14-10-24)21(3)4)32(26)34(40)35-20-28-22(5)17-23(6)36-33(28)39/h17-19,21,24-25H,7-16,20H2,1-6H3,(H,35,40)(H,36,39)
• Isómeros SMILES: CCC1=C(C2=C(C=C1N(CC)C3CCOCC3)OC(=C2)C4CCN(CC4)C(C)C)C(=O)NCC5=C(C=C(NC5=O)C)C
• Peso molecular: 576.77
• Reaxy-Rn: 32322676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32322676&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzofurans Dialkylarylamines Pyridinones Methylpyridines Dihydropyridines Aralkylamines Piperidines Oxanes Heteroaromatic compounds Furans Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzamide - Benzofuran - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Methylpyridine - Aralkylamine - Pyridinone - Dihydropyridine - Pyridine - Piperidine - Oxane - Hydropyridine - Heteroaromatic compound - Furan - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene 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

Objetivos asociados (humanos)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (3 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

EZH1 Tchem EZH1/SUZ12/EED/AEBP2/RBBP4 complex (29 Activities)

Discover Target: EZH1

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 30 mg/mL (52.01 mM); Ethanol: 13 mg/mL (22.53 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 30
• DMSO (mM) Solubilidad máxima: 52.0138009951974
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 576.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 576.368 Da
• Monoisotopic Mass: 576.368 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1030.000
• 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