EPZ 004777 - Moligand™, ≥98%(HPLC) , Inhibitor of DOT1 like histone lysine methyltransferase, CAS No.1338466-77-5, Inhibitor of DOT1 like histone lysine methyltransferase

CAS: 1338466-77-5 Cat. No.: E287900 분자식: C₂₈H₄₁N₇O₄ 분자량: 539.67

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AKOS022185751 | O-Phosphorylserine | BE162783 | NSC775852 | NSC-775852 | 3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea | NSC780043 | 1-(3-((((2R,3S,4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

AKOS022185751 | O-Phosphorylserine | BE162783 | NSC775852 | NSC-775852 | 3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea | NSC780043 | 1-(3-((((2R,3S,4

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

Highly potent DOT1L inhibitor (IC50= 0.4 nM). Exhibits >1000-fold selectivity for DOT1L over a panel of other methyltransferases. Selectively inhibits proliferation and induces apoptosis ofMLL-rearranged cellsin vitro. Prolongs survival in a MLL xenograft

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%(HPLC)

이름과 식별자

• Pubchem Sid: 504771503
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771503
• 정식 스마일: CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)O)O
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
• INCHI: 1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
• 이성체 SMILES: CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O
• 분자량: 539.67
• Reaxy-Rn: 24904410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24904410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pentoses N-phenylureas Pyrrolo[2,3-d]pyrimidines Phenylpropanes Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Tetrahydrofurans Heteroaromatic compounds Ureas Trialkylamines Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Carbonyl compounds Primary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - N-phenylurea - Pentose monosaccharide - Pyrrolo[2,3-d]pyrimidine - Phenylpropane - Pyrrolopyrimidine - Aminopyrimidine - Monocyclic benzene moiety - Monosaccharide - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Tetrahydrofuran - Heteroaromatic compound - Pyrrole - 1,2-diol - Urea - Tertiary aliphatic amine - Carbonic acid derivative - Tertiary amine - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Alcohol - Organopnictogen compound - Carbonyl group - Primary amine - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• 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 (18 Activities)

Discover Target: DOT1L

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

THP-1 (11052 Activities)

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

Jurkat (10389 Activities)

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

Kasumi 1 (420 Activities)

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

MV4-11 (7307 Activities)

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)

Discover Target: DOT1L

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

697 (196 Activities)

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

REH (364 Activities)

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

PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)

Discover Target: PRMT5

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

PRMT7 Tchem Protein arginine N-methyltransferase 7 (86 Activities)

Discover Target: PRMT7

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

MOLM-13 (2241 Activities)

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Zika virus (1028 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 53.97, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 53.97, Max Conc. mM: 100
• 분자량: 539.700 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 539.322 Da
• Monoisotopic Mass: 539.322 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 788.000
• 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