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
Database Links
ChEMBL Ligand CHEMBL3087498
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)
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.