Ligand id: 7018

Name: bromo-deaza-SAH

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 195.04
Molecular weight 461.04
XLogP -1.65
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Bernt KM, Zhu N, Sinha AU, Vempati S, Faber J, Krivtsov AV, Feng Z, Punt N, Daigle A, Bullinger L et al.. (2011)
MLL-rearranged leukemia is dependent on aberrant H3K79 methylation by DOT1L.
Cancer Cell, 20 (1): 66-78. [PMID:21741597]
2. Muntean AG, Hess JL. (2012)
The pathogenesis of mixed-lineage leukemia.
Annu Rev Pathol, 7: 283-301. [PMID:22017583]
3. Nguyen AT, Taranova O, He J, Zhang Y. (2011)
DOT1L, the H3K79 methyltransferase, is required for MLL-AF9-mediated leukemogenesis.
Blood, 117 (25): 6912-22. [PMID:21521783]
4. Yu W, Smil D, Li F, Tempel W, Fedorov O, Nguyen KT, Bolshan Y, Al-Awar R, Knapp S, Arrowsmith CH et al.. (2013)
Bromo-deaza-SAH: a potent and selective DOT1L inhibitor.
Bioorg. Med. Chem., 21 (7): 1787-94. [PMID:23433670]