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)
1. Patel S, Freedman S, Chapman KL, Emms F, Fletcher AE, Knowles M, Marwood R, Mcallister G, Myers J, Curtis N et al.. (1997)
Biological profile of L-745,870, a selective antagonist with high affinity for the dopamine D4 receptor.
J Pharmacol Exp Ther, 283 (2): 636-47. [PMID:9353380]
2. Patel S, Harris SF, Gibbons P, Deshmukh G, Gustafson A, Kellar T, Lin H, Liu X, Liu Y, Liu Y et al.. (2015)
Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J Med Chem, 58 (20): 8182-99. [PMID:26431428]