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 分子式: C₃₄H₄₈N₄O₄ 分子量: 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

概要

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

同義語

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]​-

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

純度

≥98%

製品の性質

• ALogP: 4.484
• hba_count: 4
• HBD数: 2
• 回転可能な結合: 9

名前と識別子

• パブケム・シド: 504773140
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504773140
• カノニカル・スマイル: 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)
• 異性体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
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

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

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

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Discover Target: EZH1

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 30 mg/mL (52.01 mM); Ethanol: 13 mg/mL (22.53 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 30
• DMSO（mM） 最大溶解度: 52.0138009951974
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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