Pinometostat (EPZ5676) - Moligand™, ≥98% , Inhibitor of DOT1 like histone lysine methyltransferase, CAS No.1380288-87-8, Inhibitor of DOT1 like histone lysine methyltransferase

CAS: 1380288-87-8 Cat. No.: E125307 Peso molecular: 562.71

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol | Q27277695 | rel-N1-[(1R,2S)-2-Phenylcyclopropyl]-1,4-cyclohexanediamine hydrochloride (1:2) | SC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Pinometostat (EPZ5676) is an S-adenosyl methionine (SAM) competitive inhibitor of protein methyltransferase DOT1L with Ki of 80 pM in a cell-free assay, demonstrating >37,000-fold selectivity against all other PMTs tested, inhibits H3K79 methylation in tumor.

Specifications

Sinónimos

(2R, 3R, 4S, 5R)-2-(6-Amino-9H-purin-9-yl)-5-(((3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3, 4-diol | Q27277695 | rel-N1-[(1R, 2S)-2-Phenylcyclopropyl]-1, 4-cyclohexanediamine hydrochloride (1:2) | SC

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

The compound has a Ki value of 80 pM, and demonstrates 37, 000-fold selectivity over all other methyltransferases tested. In cellular studies, EPZ-5676inhibited H3K79 methylation and MLL-fusion target gene expression and demonstrated potent cell killing th

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of DOT1 like histone lysine methyltransferase

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488201822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201822
• Sonrisas canónicas: CC(C)N(CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• InChIKey: LXFOLMYKSYSZQS-XKHGBIBOSA-N
• INCHI: 1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1
• Isómeros SMILES: CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
• Peso molecular: 562.71
• Reaxy-Rn: 28683701
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28683701&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase 5'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: 5'-deoxyribonucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxyribonucleosides
• Alternative Parents: Glycosylamines Pentoses 6-aminopurines Benzimidazoles Aminopyrimidines and derivatives Aralkylamines N-substituted imidazoles Imidolactams Benzenoids Tetrahydrofurans Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5'-deoxyribonucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Benzimidazole - Imidazopyrimidine - Purine - Aralkylamine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monosaccharide - N-substituted imidazole - Heteroaromatic compound - Tetrahydrofuran - Azole - Imidazole - Tertiary aliphatic amine - Tertiary amine - 1,2-diol - Secondary alcohol - Azacycle - Oxacycle - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Primary amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
• 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)

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (2 Activities)

Discover Target: DOT1L

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

Propiedades químicas y físicas

• Solubilidad: ≥28.15 mg/mL in DMSO; insoluble in H2O; ≥50.3 mg/mL in EtOH with ultrasonic
• Peso molecular: 562.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 562.338 Da
• Monoisotopic Mass: 562.338 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 884.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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