ND-2110   Click here for help

GtoPdb Ligand ID: 8082

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 118.81
Molecular weight 416.19
XLogP 0.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=O)CC1CCc2c1c1c(ncnc1s2)OC1CCC(CC1)N1CCOCC1
Isomeric SMILES NC(=O)C[C@H]1CCc2c1c1c(ncnc1s2)O[C@@H]1CC[C@H](CC1)N1CCOCC1
InChI InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1
InChI Key VZOLINZYKOLXAC-RBSFLKMASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
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