pinometostat   

GtoPdb Ligand ID: 7019

Synonyms: EPZ 5676 | EPZ-5676 | EPZ5676
Compound class: Synthetic organic
Comment: Pinometostat acts as a DOT1-like histone H3K79 methyltransferase (DOT1L) inhibitor that is being progressed through clinical evaluation in a collaboration between Cellgene and Epizyme, to evaluate its antileukemic efficacy in mixed-lineage leukemia (MLL)-rearranged leukemias. Link to Epizyme's pinometostat webpage here.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 151.23
Molecular weight 562.34
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1C(CN(C2CC(C2)CCc2nc3c([nH]2)ccc(c3)C(C)(C)C)C(C)C)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](CN([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)ccc(c3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
InChI Key LXFOLMYKSYSZQS-LURJZOHASA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
9964 pinometostat
Synonyms
EPZ 5676 | EPZ-5676 | EPZ5676
Database Links
CAS Registry No. 1380288-87-8
ChEMBL Ligand CHEMBL3087499
GtoPdb PubChem SID 178103598
PubChem CID 57345410
RCSB PDB Ligand EP6
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SynPHARM 79340 (in complex with DOT1 like histone lysine methyltransferase)