GNE-0877   Click here for help

GtoPdb Ligand ID: 9393

Synonyms: compound 11 [PMID: 24354345] | GNE0877
Compound class: Synthetic organic
Comment: GNE-0877 is a potent and selective, brain penetrant small molecule inhibitor of LRRK2 (leucine-rich repeat kinase 2) [1], a kinase whose aberrant activation is identified in a subset of patients with Parkinson's disease. LRRK2 ihnibitors are being developed as potential disease-modifying agents as therapeutics for Parkinson's disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 91.45
Molecular weight 339.14
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(n1nc(c(c1)Nc1ncc(c(n1)NC)C(F)(F)F)C)(C)C
Isomeric SMILES N#CC(n1nc(c(c1)Nc1ncc(c(n1)NC)C(F)(F)F)C)(C)C
InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
InChI Key ZPPUMAMZIMPJGP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
Synonyms Click here for help
compound 11 [PMID: 24354345] | GNE0877
Database Links Click here for help
GtoPdb PubChem SID 328083495
PubChem CID 69093374
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