MLI-2   Click here for help

GtoPdb Ligand ID: 11663

Synonyms: compound 1 [PMID: 28245354] | MLi-2
PDB Ligand
Compound class: Synthetic organic
Comment: MLI-2 is an orally available and selective leucine-rich repeat kinase 2 (LRRK2) inhibitor [2]. Activating mutations in LRRK2 (e.g. G2019S) are associated with an increased risk for the development of Parkinson's disease. Selective, brain-penetrant LRRK2 inhibitors are of clinical interest as a novel approach to treat Parkinson's disease. MLI-2 reduces brain LRRK2 kinase activity in vivo (determined by measuring phosphoS935 LRRK2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 76.16
Molecular weight 379.2
XLogP 4.25
No. Lipinski's rules broken 0
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Canonical SMILES C[C@@H]1O[C@H](C)CN(C1)c1ncnc(c1)c1n[nH]c2c1cc(cc2)OC1(C)CC1
Isomeric SMILES C[C@@H]1CN(C[C@@H](O1)C)c1ncnc(c1)c1n[nH]c2c1cc(cc2)OC1(CC1)C
InChI InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
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Summary of Clinical Use Click here for help
A single observational clinical study involving MLI-2 was listed by in August 2021.
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT04436848 LRRK2 G2385R Leucocyte and Urine Biomarker Study Observational University of Malaya This is an observational (non-intervention) study, that is designed to assess the effect of MLI-2 on LRRK2-related biomarkers.