PF-06684511   Click here for help

GtoPdb Ligand ID: 9831

Compound class: Synthetic organic
Comment: Using a set of PET ligand design parameters, compound 3 (PF-06684511) was rapidly identified as a lead with favorable in vitro attributes and structural handles for PET radiolabeling. Further evaluation in a LC-MS/MS cold tracer study in rodents revealed high specific binding to BACE1 in brain. Upon radiolabeling, [18F]3 demonstrated favorable brain uptake and high in vivo specificity in nonhuman primates (NHP), suggesting its potential for imaging BACE1 in humans [1].
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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 137.02
Molecular weight 435.12
XLogP 1.48
No. Lipinski's rules broken 0
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Canonical SMILES FCC1OCC2(C1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)OC
Isomeric SMILES FC[C@H]1OC[C@]2([C@@H]1CSC(=N2)N)c1cc(ccc1F)NC(=O)c1cnc(cn1)OC
InChI InChI=1S/C19H19F2N5O3S/c1-28-16-7-23-14(6-24-16)17(27)25-10-2-3-13(21)11(4-10)19-9-29-15(5-20)12(19)8-30-18(22)26-19/h2-4,6-7,12,15H,5,8-9H2,1H3,(H2,22,26)(H,25,27)/t12-,15-,19-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 354702301
PubChem CID 59053926
Search Google for chemical match using the InChIKey YZXTXNWZTAVDKH-KPAZRMRSSA-N
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