SGC 0946 - Moligand™, ≥99%(HPLC) , Inhibitor of DOT1 like histone lysine methyltransferase, CAS No.1561178-17-3, Inhibitor of DOT1 like histone lysine methyltransferase

CAS: 1561178-17-3 Cat. No.: S286970 Molecular Weight: 618.57 EC Number: 808-588-8 PubChem CID: 56962337

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea | 5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-(3-((((2R, 3S, 4R, 5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2, 3-d]pyrimidin-7-yl)-3, 4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea | 5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1, 1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Highly potent DOT1L methyltransferase inhibitor (Kd = 0.06 nM in radiometric assay, IC50 = 0.3 nM); blocks H3K79 methylation in A431 cells and MCF10A cells. Inactive at 12 histone methyltransferases and DNMT1. Selectively kills cells transformed with the

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771504
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771504
• Canonical Smiles: CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)CC2C(C(C(O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
• INCHI: 1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,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=C(C4=C(N=CN=C43)N)Br)O)O
• Alternate CAS: 1561178-17-3
• PubChem CID: 56962337
• Molecular Weight: 618.57

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 Aryl bromides Imidolactams Oxolanes Heteroaromatic compounds Ureas Trialkylamines Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - N-phenylurea - Pentose monosaccharide - Pyrrolo[2,3-d]pyrimidine - Phenylpropane - Pyrrolopyrimidine - Aminopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Oxolane - Pyrrole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Alcohol - Organonitrogen compound - Primary amine - 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)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (1 Activities)

Discover Target: DNMT1

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (5 Activities)

Discover Target: DOT1L

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

HepG2 (196354 Activities)

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)

Discover Target: EHMT1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)

Discover Target: PRMT5

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

KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)

Discover Target: KMT5A

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

SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)

Discover Target: SUV39H2

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)

Discover Target: EZH2

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

KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)

Discover Target: KMT5C

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

SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)

Discover Target: SETDB1

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 61.86, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 61.86, Max Conc. mM: 100
• Molecular Weight: 618.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 617.233 Da
• Monoisotopic Mass: 617.233 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 825.000
• 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

References

1. Xiwu Rao, Xiangjun Qi, Zhiqiang Chen, Jingrui Wang, Xiaoshu Chai, Lizhu Lin.  (2026)  DOT1L promotes immune evasion in lung adenocarcinoma through H3K79me2-mediated epigenetic activation of immune checkpoints.  Frontiers in Immunology,      [PMID:41836439] [10.3389/fimmu.2026.1719299]