HG-10-102-01   Click here for help

GtoPdb Ligand ID: 9392

Synonyms: compound 15 [PMID: 22591441]
Compound class: Synthetic organic
Comment: HG-10-102-01 is a brain-penetrant, selective small-molecule inhibitor of LRRK2 (leucine rich repeat kinase 2), activating mutations of which have been associated with Parkinson's disease [1]. An alternative stereoisomer is presented in [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 88.61
Molecular weight 377.13
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1ncc(c(n1)NC)Cl)C(=O)N1CCOCC1
Isomeric SMILES COc1cc(ccc1Nc1ncc(c(n1)NC)Cl)C(=O)N1CCOCC1
InChI InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChI Key YEVOZZZLKJKCCD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 15 [PMID: 22591441]
Database Links Click here for help
BindingDB Ligand 50396041
ChEMBL Ligand CHEMBL2170016
GtoPdb PubChem SID 328083494
PubChem CID 58539301
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