SGC0946

Ligand id: 7020

Name: SGC0946

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 617.23
XLogP 4.23
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Comments
SGC0946 is a brominated analogue of EPZ004777 and is a DOT1L inhibitor [1]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
Database Links
ChEMBL Ligand CHEMBL3087498
GtoPdb PubChem SID 178103599
PubChem CID 56962337
RCSB PDB Ligand AW2
Search Google for chemical match using the InChIKey IQCKJUKAQJINMK-HUBRGWSESA-N
Search Google for chemicals with the same backbone IQCKJUKAQJINMK
Search UniChem for chemical match using the InChIKey IQCKJUKAQJINMK-HUBRGWSESA-N
Search UniChem for chemicals with the same backbone IQCKJUKAQJINMK
SynPHARM 79342 (in complex with DOT1 like histone lysine methyltransferase)

Product suppliers

Tocris
SGC 0946
Cat. No. 4541