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.
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2D Structure
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Physico-chemical Properties
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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
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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)
1. Goodman KB, Cui H, Dowdell SE, Gaitanopoulos DE, Ivy RL, Sehon CA, Stavenger RA, Wang GZ, Viet AQ, Xu W et al.. (2007)
Development of dihydropyridone indazole amides as selective Rho-kinase inhibitors.
J Med Chem, 50 (1): 6-9. [PMID:17201405]
2. Patel S, Cohen F, Dean BJ, De La Torre K, Deshmukh G, Estrada AA, Ghosh AS, Gibbons P, Gustafson A, Huestis MP et al.. (2015)
Discovery of dual leucine zipper kinase (DLK, MAP3K12) inhibitors with activity in neurodegeneration models.
J Med Chem, 58 (1): 401-18. [PMID:25341110]
3. 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]