EPZ004777

Ligand id: 7377

Name: EPZ004777

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 150.79
Molecular weight 539.32
XLogP 3.8
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

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)
Comments
EPZ004777 is an analogue of the enzyme co-factor S-adenosyl methionine (SAM). SAM is the classical methyl donor for methyltrasferases.