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 분자식: C₃₀H₄₂N₈O₃ 분자량: 562.71

등급 & 순도 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

개요

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.

사양

동의어

(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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of DOT1 like histone lysine methyltransferase

순수함

≥98%

이름과 식별자

Pubchem Sid

488201822

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201822

정식 스마일

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

이성체 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

분자량

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
    • 분류 5'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: ≥28.15 mg/mL in DMSO; insoluble in H2O; ≥50.3 mg/mL in EtOH with ultrasonic
• 분자량: 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