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]
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.
Database Links
BindingDB Ligand 50347385
ChEMBL Ligand CHEMBL1801250
GtoPdb PubChem SID 252166602
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