compound 8d [PMID: 15027864]

Ligand id: 8659

Name: compound 8d [PMID: 15027864]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 11
Topological polar surface area 173.26
Molecular weight 354.11
XLogP -0.11
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]pentanedioic acid
Comments
Compound 8d is reported as the lead compound in a study to find inhibitors of the neuropeptidase glutamate carboxypeptidase II (GCPII, which is encoded by the FOLH1 gene) which have drug-like pharmacokinetic and pharmacodynamic properties, in particular having the ability to cross the blood-brain barrier [1]. FOLH1 inhibitors have been investigated for their potential to treat conditions such as neuropathic and inflammatory pain, head injury, stroke, schizophrenia, diabetic neuropathy, prostate cancer, and neurodegenerative diseases.
Database Links
ChEMBL Ligand CHEMBL297489
GtoPdb PubChem SID 252166859
PubChem CID 10043679
Search Google for chemical match using the InChIKey QXWVJRPYHOYHHT-QWRGUYRKSA-N
Search Google for chemicals with the same backbone QXWVJRPYHOYHHT
Search UniChem for chemical match using the InChIKey QXWVJRPYHOYHHT-QWRGUYRKSA-N
Search UniChem for chemicals with the same backbone QXWVJRPYHOYHHT