CHR-3996

Ligand id: 8391

Name: CHR-3996

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 103.27
Molecular weight 394.16
XLogP 1.49
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(1R,5S,6R)-6-{[(6-fluoroquinolin-2-yl)methyl]amino}-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide
Synonyms
CHR 3996 | CHR3996 | compound 21r [PMID 21080647]
Database Links
BindingDB Ligand 50347385
ChEMBL Ligand CHEMBL1801250
PubChem CID 49857317
Search Google for chemical match using the InChIKey QRGHOAATPOLDPF-VQFNDLOPSA-N
Search Google for chemicals with the same backbone QRGHOAATPOLDPF
Search UniChem for chemical match using the InChIKey QRGHOAATPOLDPF-VQFNDLOPSA-N
Search UniChem for chemicals with the same backbone QRGHOAATPOLDPF
Comments
The discovery of CHR-3996 is reported in [2]. CHR-3996 is described as an orally active histone deacetylase (HDAC) inhibitor, with selectivity for Class I HDACs.
PubChem CID 49857317 represents this molecule wih alternative stereochemistry.