GNE-3511

Ligand id: 9355

Name: GNE-3511

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.31
Molecular weight 440.21
XLogP 3.09
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
Synonyms
compound 26 [PMID: 25341110] | GNE 3511 | GNE3511
Comments
GNE-3511 is an inhibitor of dual leucine zipper kinase (DLK; MAP3K12), investigated for therapeutic potential in neurodegenerative conditions [2]. It is potent and most importantly, it can cross the blood-brain-barrier to access neuronal tissue.
Database Links
BindingDB Ligand 50059190
ChEMBL Ligand CHEMBL3393333
GtoPdb PubChem SID 328083457
PubChem CID 72547959
RCSB PDB Ligand 50D
Search Google for chemical match using the InChIKey RHFIAUKMKYHHFA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RHFIAUKMKYHHFA
Search UniChem for chemical match using the InChIKey RHFIAUKMKYHHFA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RHFIAUKMKYHHFA
SynPHARM 85267 (in complex with mitogen-activated protein kinase kinase kinase 12)