compound 11 [PMID: 26431428]   Click here for help

GtoPdb Ligand ID: 9989

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 11 is a potent, selective, and brain penetrant inhibitor of dual leucine zipper kinase (DLK, MAP3K12) [2]. DLK inhibitors are being investigated for neuroprotective potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79
Molecular weight 392.23
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1ccnc(c1)Nc1cc(n(n1)C1CCCC1)C1CCN(CC1)C1COC1
Isomeric SMILES N#Cc1ccnc(c1)Nc1cc(n(n1)C1CCCC1)C1CCN(CC1)C1COC1
InChI InChI=1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50128294
ChEMBL Ligand CHEMBL3629013
GtoPdb PubChem SID 374883876
PubChem CID 91936970
RCSB PDB Ligand 50F
Search Google for chemical match using the InChIKey GMTAOJMPNXLKJI-UHFFFAOYSA-N
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SynPHARM 85268 (in complex with mitogen-activated protein kinase kinase kinase 12)
UniChem Compound Search for chemical match using the InChIKey GMTAOJMPNXLKJI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GMTAOJMPNXLKJI-UHFFFAOYSA-N