EPZ 004777 - Moligand™, 10mM in DMSO , 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.: E421281 Molecular Weight: 539.67

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

EPZ004777|1338466-77-5|1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea|EPZ 004777|CHEMBL2169919|7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

EPZ004777 | 1338466-77-5 | 1-(3-((((2R, 3S, 4R, 5R)-5-(4-Amino-7H-pyrrolo[2, 3-d]pyrimidin-7-yl)-3, 4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea | EPZ 004777 | CHEMBL2169919 | 7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of DOT1 like histone lysine methyltransferase

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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