PF-06447475   Click here for help

GtoPdb Ligand ID: 8054

PDB Ligand
Compound class: Synthetic organic
Comment: PF-06447475 has been identified as a potent, brain-pentrant inhibitor of the serine-threonine kinase, leucine-rich repeat kinase 2 (LRRK2) [1] . The compound does not have favourable pharmacokinetic properties to progress clinical development, but it is a useful tool for the investigation of central and peripheral LRRK2 function.
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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 2
Topological polar surface area 77.83
Molecular weight 305.13
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)c1c[nH]c2c1c(ncn2)N1CCOCC1
Isomeric SMILES N#Cc1cccc(c1)c1c[nH]c2c1c(ncn2)N1CCOCC1
InChI InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChI Key BHTWDJBVZQBRKP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Database Links Click here for help
GtoPdb PubChem SID 249565734
PubChem CID 72706840
RCSB PDB Ligand 3FE
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