bromo-deaza-SAH   Click here for help

GtoPdb Ligand ID: 7018

PDB Ligand
Compound class: Synthetic organic
Comment: Bromo-deaza-SAH is a small molecule inhibitor of the chromatin modifying enzymes DOT1-like histone H3K79 methyltransferase (DOT1L) and DNA (cytosine-5-)-methyltransferase 1 (DNMT1).
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES OC(=O)C(CCSCC1OC(C(C1O)O)n1cc(c2c1ncnc2N)Br)N
Isomeric SMILES OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)Br)N
InChI InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
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Molecular structure representations generated using Open Babel