A-395

Ligand id: 9525

Name: A-395

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 55.48
Molecular weight 486.25
XLogP 3.76
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
Database Links
PubChem CID 123132213
Search Google for chemical match using the InChIKey REVJNSVNICWODC-KIDMSAQOSA-N
Search Google for chemicals with the same backbone REVJNSVNICWODC
Search UniChem for chemical match using the InChIKey REVJNSVNICWODC-KIDMSAQOSA-N
Search UniChem for chemicals with the same backbone REVJNSVNICWODC
Comments
A-395 potently binds the embryonic ectoderm development protein (EED) [1], a protein with a scaffolding function and an H3K27me3-binding function. A-395 inhibits this latter function by binding in the H3K27me3-binding pocket of EED. This action prevents allosteric activation of the catalytic activity of the EED-containing polycomb repressive complex 2 (PRC2). A-395 is one of the chemical tools in the Structural Genomics Consortium's Epigenetic Probes Library. and was developed in collaboration with Abbvie.