GNE-9605   Click here for help

GtoPdb Ligand ID: 7919

Synonyms: GNE 9605 | GNE9605
Compound class: Synthetic organic
Comment: GNE-9605 is a highly potent and selective leucine-rich repeat kinase 2 (LRRK2) inhibitor [1]. The compound is able to cross the blood-brain barrier identifying it as a potential lead in developing a novel disease-modifying Parkinson’s disease therapy.
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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 80.13
Molecular weight 449.14
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNc1nc(ncc1C(F)(F)F)Nc1cnn(c1Cl)C1CCN(CC1F)C1COC1
Isomeric SMILES CNc1nc(ncc1C(F)(F)F)Nc1cnn(c1Cl)[C@H]1CCN(C[C@@H]1F)C1COC1
InChI InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1
InChI Key PUXPEQJKNAWNQA-AAEUAGOBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
Synonyms Click here for help
GNE 9605 | GNE9605
Database Links Click here for help
CAS Registry No. 1536200-31-3
ChEMBL Ligand CHEMBL3122117
GtoPdb PubChem SID 249565602
PubChem CID 76328936
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