compound 13 [Chen et al., 2016]

Ligand id: 9205

Name: compound 13 [Chen et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 94.71
Molecular weight 476.21
XLogP 5.16
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
PubChem CID 121231410
Search Google for chemical match using the InChIKey RQVLGMREYUFLPQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RQVLGMREYUFLPQ
Search UniChem for chemical match using the InChIKey RQVLGMREYUFLPQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RQVLGMREYUFLPQ
Comments
Compound 13 is reported as a DOT1L inhibitor, with a novel chemical structure, distinct from that of pinometostat (EPZ-5676) [1]. Compound 13 acts as a SAM-competitive inhibitor, binding to an induced pocket adjacent to the SAM binding site.