PKUMDL_MH_1001

Ligand id: 9141

Name: PKUMDL_MH_1001

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 39.15
Molecular weight 428.26
XLogP 6.95
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-(4-methylpiperazin-1-yl)-1-[(7E)-3-phenyl-7-(phenylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
Database Links
PubChem CID 11841193
Search Google for chemical match using the InChIKey GEMFAWUXUVGGTE-FCDQGJHFSA-N
Search Google for chemicals with the same backbone GEMFAWUXUVGGTE
Search UniChem for chemical match using the InChIKey GEMFAWUXUVGGTE-FCDQGJHFSA-N
Search UniChem for chemicals with the same backbone GEMFAWUXUVGGTE
Comments
Computational approaches discovered a previously unknown allosteric site on 15-lipoxygenase (15-LOX). PKUMDL_MH_1001 is reported as a positive allosteric modualtor acting at this novel site [1]. PKUMDL_MH_1001 increases levels of 15-LOX products and reduces production of pro-inflammatory mediators in human whole blood assays. The structure specified in 'supplementary data' [1] has 2 unresolved stereo centres and there are 9 same connectivity records in PubChem.
This compound has potential to drive inflammation resolution by shifting the arachidonic acid metabolic pathway to the production of 15-LOX products such as lipoxins, and inhibiting production of pro-inflammatory mediators such as leukotrienes and prostaglandins.