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
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.
Database Links
GtoPdb PubChem SID 315661281
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