Pinometostato (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 Fórmula: C₃₀H₄₂N₈O₃ 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

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

Pinometostat (EPZ5676) es un inhibidor competitivo de S-adenosil metionina (SAM) de la proteína metiltransferasa DOT1L con Ki de 80 pM en un ensayo libre de células, demostrando una selectividad >37.000 veces superior frente a todas las demás PMTs ensayadas, inhibe la metilación H3K79 en 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

El compuesto tiene un valor Ki de 80 pM y demuestra una selectividad 37.000 veces superior a todas las demás metiltransferasas ensayadas. En estudios celulares, EPZ-5676 inhibió la metilación de H3K79 y la expresión del gen diana de la fusión MLL, y demos

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

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