EI1 - Moligand™, ≥96% , Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit, CAS No.1418308-27-6, Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit

CAS: 1418308-27-6 Cat. No.: E125706 Formula: C₂₃H₂₆N₄O₂ Molecular Weight: 390.48

GRADE & PURITY Moligand™, ≥96%

Synonyms

6-cyano-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-(pentan-3-yl)-1H-indole-4-carboxamide|EI1; Ezh2 inhibitor|6-Cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(pentan-3-yl)-1H-indole-4-carboxamide|Ezh2 inhibitor;EI-1;EI 1|6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide|6-cyano-n-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-1-(1-ethylpropyl)-1h-indole-4-carboxamide|6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamide|EI1

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

EI1 is a potent and selective EZH2 inhibitor with IC50 of 15 nM and 13 nM for EZH2 (WT) and EZH2 (Y641F), respectively.

Specifications

Synonyms

6-cyano-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1-(pentan-3-yl)-1H-indole-4-carboxamide | EI1; Ezh2 inhibitor | 6-Cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(pentan-3-yl)-1H-indole-4-carboxamide | Ezh2 inhibitor;EI-1;EI 1 | 6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)- Show more

Specifications & Purity

Moligand™, ≥96%

Biochemical and Physiological Mechanisms

EI1 demonstrated potent, concentration-dependent inhibition of the enzymatic activity against both Ezh2 wild-type and Y641F mutant enzymes with IC50 of 15 ± 2 nM and 13 ± 3 nM, respectively. Although SAM is the common cofactor for all HMTs, EI1 showed rem

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Toxic, 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.

Purity

≥96%

Names and Identifiers

Pubchem Sid

504772251

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772251

Canonical Smiles

CCC(CC)N1C=CC2=C(C=C(C=C21)C#N)C(=O)NCC3=C(C=C(NC3=O)C)C

IUPAC Name

6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamide

InChIKey

PFHDWRIVDDIFRP-UHFFFAOYSA-N

INCHI

1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)

Isomeric SMILES

CCC(CC)N1C=CC2=C(C=C(C=C21)C#N)C(=O)NCC3=C(C=C(NC3=O)C)C

Molecular Weight

390.48

Reaxy-Rn

29233172

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29233172&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-alkylindoles Indoles Pyridinones Methylpyridines Dihydropyridines Substituted pyrroles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - N-alkylindole - Indole - Dihydropyridine - Pyridinone - Methylpyridine - Benzenoid - Substituted pyrrole - Pyridine - Hydropyridine - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Nitrile - Carbonitrile - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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 (8 Activities)

Discover Target: EZH2

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

Chemical and Physical Properties

• Solubility: insoluble in H2O; insoluble in EtOH; ≥19.5 mg/mL in DMSO
• Sensitivity: light sensitive
• Molecular Weight: 390.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 390.206 Da
• Monoisotopic Mass: 390.206 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 771.000
• 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