PF-06282999   Click here for help

GtoPdb Ligand ID: 10053

Synonyms: compound 8 [PMID: 26509551] | PF06282999
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-06282999 is a thiouracil-based, irreversible mechanism-based, investigational myeloperoxidase (MPO) inhibitor [2] that was advanced as a clinical candidate, primarily as a novel treatment for cardiovascular diseases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 122.2
Molecular weight 325.03
XLogP 2.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1c1cc(=O)[nH]c(=S)n1CC(=O)N)Cl
Isomeric SMILES COc1ccc(cc1c1cc(=O)[nH]c(=S)n1CC(=O)N)Cl
InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
InChI Key ICYNYWFGIDGBRD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
Synonyms Click here for help
compound 8 [PMID: 26509551] | PF06282999
Database Links Click here for help
BindingDB Ligand 50133595
CAS Registry No. 1435467-37-0 (source: PubChem)
ChEMBL Ligand CHEMBL3633460
DrugBank Ligand DB11683
GtoPdb PubChem SID 375973241
PubChem CID 71571306
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