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.
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2D Structure
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Physico-chemical Properties
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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
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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
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UniChem Compound Search for chemical match using the InChIKey VZOLINZYKOLXAC-RBSFLKMASA-N
UniChem Connectivity Search for chemical match using the InChIKey VZOLINZYKOLXAC-RBSFLKMASA-N