EPZ004777   

GtoPdb Ligand ID: 7377

Synonyms: EPZ 004777 | EPZ-004777
Compound class: Synthetic organic
Comment: EPZ004777 is an analogue of the enzyme co-factor S-adenosyl methionine (SAM). SAM is the classical methyl donor for methyltrasferases.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 150.79
Molecular weight 539.32
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC1OC(C(C1O)O)n1ccc2c1ncnc2N
Isomeric SMILES O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
InChI Key WXRGFPHDRFQODR-ICLZECGLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[3-({[(2R,3S,4R,5R)-5-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methyl}(propan-2-yl)amino)propyl]-1-(4-tert-butylphenyl)urea
Synonyms
EPZ 004777 | EPZ-004777
Database Links
CAS Registry No. 1338466-77-5 (source: SciFinder)
ChEMBL Ligand CHEMBL2169919
GtoPdb PubChem SID 178103949
PubChem CID 56962336
RCSB PDB Ligand 0QK
Search Google for chemical match using the InChIKey WXRGFPHDRFQODR-ICLZECGLSA-N
Search Google for chemicals with the same backbone WXRGFPHDRFQODR
Search UniChem for chemical match using the InChIKey WXRGFPHDRFQODR-ICLZECGLSA-N
Search UniChem for chemicals with the same backbone WXRGFPHDRFQODR
SynPHARM 79341 (in complex with DOT1 like histone lysine methyltransferase)

Product suppliers

View disclaimer

Tocris
EPZ 004777
Cat. No. 5567