ChemSpider 2D Image | SGC0946 | C28H40BrN7O4

SGC0946

  • Molecular FormulaC28H40BrN7O4
  • Average mass618.566 Da
  • Monoisotopic mass617.232483 Da
  • ChemSpider ID29422696

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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
1561178-17-3 [RN]
5-Brom-7-(5-desoxy-5-{isopropyl[3-({[4-(2-methyl-2-propanyl)phenyl]carbamoyl}amino)propyl]amino}-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
5-Bromo-7-(5-deoxy-5-{isopropyl[3-({[4-(2-methyl-2-propanyl)phenyl]carbamoyl}amino)propyl]amino}-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5-Bromo-7-(5-désoxy-5-{isopropyl[3-({[4-(2-méthyl-2-propanyl)phényl]carbamoyl}amino)propyl]amino}-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5-bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]- [ACD/Index Name]
MFCD26523136
SGC 0946
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the SGC 0946 probe summary on the SGC website. Tocris Bioscience 4541

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15650
      Cell Cycle/DNA Damage; MedChem Express HY-15650
      Enzymes Tocris Bioscience 4541
      Highly potent and selective DOT1L inhibitor; cell permeable Tocris Bioscience 4541
      Highly potent DOT1L methyltransferase inhibitor (Kd = 0.06 nM, IC50 = 0.3 nM in a radioactive assay); blocks H3K79 methylation in A431 cells and MCF10A cells. Inactive at 12 histone methyltransferases and DNMT1. Selectively kills cells transformed with the MLL-AF9 fusion oncogene in an in vitro model of leukemia; lowers levels of MLL target genes HOXA9 and Meis1. Tocris Bioscience 4541
      Highly potent DOT1L methyltransferase inhibitor (Kd = 0.06 nM, IC50 = 0.3 nM in a radioactive assay); blocks H3K79 methylation in A431 cells and MCF10A cells. Inactive at 12 histone methyltransferases and DNMT1. Selectively kills cells transformed with the MLL-AF9 fusion oncogene in an in vitro model of leukemia; lowers levels of MLL target genes HOXA9 and Meis1. Tocris Bioscience 4541
      HMTase MedChem Express HY-15650
      Lysine Methyltransferases Tocris Bioscience 4541
      SGC0946 is a highly potent and selective DOT1L methyltransferase inhibitor with IC50 of 0.3 nM; selectively kill mixed lineage leukaemia cells. MedChem Express
      SGC0946 is a highly potent and selective DOT1L methyltransferase inhibitor with IC50 of 0.3 nM; selectively kill mixed lineage leukaemia cells.; IC50 value: 0.3 nM(DOT1L) [1]; Target: selective DOT1L inhibitor; SGC 0946 is over 100-fold selective for other histone methyltransferases/HMTs. MedChem Express HY-15650
      SGC0946 is a highly potent and selective DOT1L methyltransferase inhibitor with IC50 of 0.3 nM; selectively kill mixed lineage leukaemia cells.;IC50 value: 0.3 nM(DOT1L) [1];Target: selective DOT1L inhibitorSGC 0946 is over 100-fold selective for other histone methyltransferases/HMTs. SGC 0946 potently reduces H3K79 dimethylation with IC50 of 2.6 nM in A431 cells, and 8.8 nM in MCF10A cells, which potently and selectively kills cells containing an MLL translocation. SGC 0946 is much more potent than its close analog EPZ004777, and serves as an excellent chemical probe for investigating DOT1L and further development of DOT1L inhibitors for cancer therapy. MedChem Express HY-15650
      Transferases Tocris Bioscience 4541

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 771.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 420.4±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 154.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.16
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 18.07
ACD/KOC (pH 7.4): 107.79
Polar Surface Area: 151 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 417.6±7.0 cm3

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