LRRK2-IN-1   Click here for help

GtoPdb Ligand ID: 9396

Synonyms: LRRK2-IN1 | LRRK2IN1 [2]
PDB Ligand
Compound class: Synthetic organic
Comment: LRRK2-IN-1 is a selective inhibitor of the Parkinson's associated kinase LRRK2 (leucine rich repeat kinase 2) [1]. The compound has limited brain penetrance. LRRK2-IN-1 is used as a pharmacological tool to interrogate the function of LRRK2 in Parkinson's disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 100.76
Molecular weight 570.31
XLogP 4.66
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)C(=O)N1CCC(CC1)N1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)C(=O)N1CCC(CC1)N1CCN(CC1)C
InChI InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
1. Deng X, Dzamko N, Prescott A, Davies P, Liu Q, Yang Q, Lee JD, Patricelli MP, Nomanbhoy TK, Alessi DR et al.. (2011)
Characterization of a selective inhibitor of the Parkinson's disease kinase LRRK2.
Nat Chem Biol, 7 (4): 203-5. [PMID:21378983]
2. Kavanagh ME, Doddareddy MR, Kassiou M. (2013)
The development of CNS-active LRRK2 inhibitors using property-directed optimisation.
Bioorg Med Chem Lett, 23 (13): 3690-6. [PMID:23721803]