GNE-3511   Click here for help

GtoPdb Ligand ID: 9355

Synonyms: compound 26 [PMID: 25341110] | GNE 3511 | GNE3511
PDB Ligand
Compound class: Synthetic organic
Comment: 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. It was tested in preclinical studies.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.31
Molecular weight 440.21
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1ccnc(c1)Nc1cc(cc(n1)N1CCC(C1)(F)F)C1CCN(CC1)C1COC1
Isomeric SMILES N#Cc1ccnc(c1)Nc1cc(cc(n1)N1CCC(C1)(F)F)C1CCN(CC1)C1COC1
InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
InChI Key RHFIAUKMKYHHFA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
Synonyms Click here for help
compound 26 [PMID: 25341110] | GNE 3511 | GNE3511
Database Links Click here for help
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)