ND-2158

Ligand id: 8083

Name: ND-2158

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 139.04
Molecular weight 446.2
XLogP 0.54
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-hydroxy-3-[(3R)-12-{[(1r,4r)-4-(morpholin-4-yl)cyclohexyl]oxy}-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
Database Links
PubChem CID 86343751
Search Google for chemical match using the InChIKey ZSMULWAVKYFPSS-FPCVCCKLSA-N
Search Google for chemicals with the same backbone ZSMULWAVKYFPSS
Search UniChem for chemical match using the InChIKey ZSMULWAVKYFPSS-FPCVCCKLSA-N
Search UniChem for chemicals with the same backbone ZSMULWAVKYFPSS
Comments
ND-2158 is a potent and selective experimental inhibitor of IRAK4 described in patent WO2013106535 [2] and in a poster presented at the American College of Rheumatology meeting in 2012 (Abstract #1062 in Supplement: Abstracts of the American College of Rheumatology & Association of Rheumatology Health Professionals, Annual Scientific Meeting, November 9-4, 2012 Washington DC, Volume 64, Issue S10, Page S1-S1216).
PubChem CID 86343751 represents this molecule with alternative stereochemisrty.