compound 51 [Mallinger et al., 2016]

Ligand id: 9170

Name: compound 51 [Mallinger et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 99.16
Molecular weight 414.18
XLogP 2.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
Database Links
PubChem CID 118660867
Search Google for chemical match using the InChIKey OJIQEAIHEGJBFE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OJIQEAIHEGJBFE
Search UniChem for chemical match using the InChIKey OJIQEAIHEGJBFE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OJIQEAIHEGJBFE
Comments
Compound 51 is a potent and selective CDK8/19 inhibitor [3]. It is one of the compounds claimed in patent WO2016009076 [4]. Compound 51 hasa similar inhibitory potency as CCT251545, but is built on a modified chemical scaffold [3]. This is a type I inhibitor, binding in a DMG-in mode.