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
Database Links
PubChem CID 68115559
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
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.