compound 20 [Bergeron et al., 2016]

Ligand id: 9171

Name: compound 20 [Bergeron et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 94.65
Molecular weight 479.23
XLogP 2.34
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
Database Links
GtoPdb PubChem SID 315661254
PubChem CID 117995570
RCSB PDB Ligand 66X
Search Google for chemical match using the InChIKey LVIYMOOJJGCMCP-KRWDZBQOSA-N
Search Google for chemicals with the same backbone LVIYMOOJJGCMCP
Search UniChem for chemical match using the InChIKey LVIYMOOJJGCMCP-KRWDZBQOSA-N
Search UniChem for chemicals with the same backbone LVIYMOOJJGCMCP
Comments
Compound 20 is a type II inhibitor (binds in a DMG-out mode) of CDK8, with an improved selectivity profile compared to sorafenib [2]. It is one of the compounds claimed in patent WO2015049325 [1].