PF-04859989

Ligand id: 9038

Name: PF-04859989

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 66.56
Molecular weight 178.07
XLogP 1.4
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-3-amino-1-hydroxy-3,4-dihydroquinolin-2-one
Synonyms
compound 1 [PMID: 23466229]
Database Links
ChEMBL Ligand CHEMBL2047851
PubChem CID 22868923
Search Google for chemical match using the InChIKey HYTRYTZFJVVZAF-ZETCQYMHSA-N
Search Google for chemicals with the same backbone HYTRYTZFJVVZAF
Search UniChem for chemical match using the InChIKey HYTRYTZFJVVZAF-ZETCQYMHSA-N
Search UniChem for chemicals with the same backbone HYTRYTZFJVVZAF
Comments
PF-04859989 was identified as a potent, irreversable and selective inhibitor of human and rat kynurenine aminotransferase II (KATII; a.k.a. aminoadipate aminotransferase AADAT) [1-2] . An X-ray crystal structure of the enzyme co-crystalised with an inhibitor has been reported [1]. In vivo pharmacokinetic and efficacy studies in rat show it to be brain-penetrant, reducing brain kynurenic acid by 50%.