CDP840   Click here for help

GtoPdb Ligand ID: 9330

Synonyms: CDP 840 | CDP-840
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CPD840 is a potent, competitive, orally active, and selective inhibitor of all four PDE4 isoenzymes [3]. It was developed primarily for potential anti-inflammatory effects in asthma and chronic obstructive pulmonary disease (COPD) [2]. The compound is now available for repurposing via the MRC-Industry Asset Sharing Initiative 2016 (full compound list).
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 1
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 31.35
Molecular weight 373.2
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1OC1CCCC1)C(c1ccccc1)Cc1ccncc1
Isomeric SMILES COc1ccc(cc1OC1CCCC1)[C@@H](c1ccccc1)Cc1ccncc1
InChI InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3/t23-/m1/s1
InChI Key UTUUPXBCDMQYRR-HSZRJFAPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine
Synonyms Click here for help
CDP 840 | CDP-840
Database Links Click here for help
BindingDB Ligand 50064858
ChEMBL Ligand CHEMBL32442
GtoPdb PubChem SID 318164849
PubChem CID 127928
Search Google for chemical match using the InChIKey UTUUPXBCDMQYRR-HSZRJFAPSA-N
Search Google for chemicals with the same backbone UTUUPXBCDMQYRR
Search UniChem for chemical match using the InChIKey UTUUPXBCDMQYRR-HSZRJFAPSA-N
Search UniChem for chemicals with the same backbone UTUUPXBCDMQYRR