ND-2110

Ligand id: 8082

Name: ND-2110

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 118.81
Molecular weight 416.19
XLogP 0.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(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]acetamide
Comments
ND-2110 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 68115559 represents this molecule with specified stereochemisrty at only one of the chiral centers.
Database Links
GtoPdb PubChem SID 249565762
PubChem CID 68115559
RCSB PDB Ligand CJQ
Search Google for chemical match using the InChIKey VZOLINZYKOLXAC-RBSFLKMASA-N
Search Google for chemicals with the same backbone VZOLINZYKOLXAC
Search UniChem for chemical match using the InChIKey VZOLINZYKOLXAC-RBSFLKMASA-N
Search UniChem for chemicals with the same backbone VZOLINZYKOLXAC