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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Molecular structure representations generated using Open Babel