CBS-3595   Click here for help

GtoPdb Ligand ID: 9610

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CBS-3595 is a dual inhibitor of p38α MAPK (MAPK14) and phosphodiesterase 4 (PDE-4) [1], a mechanism that represents a novel approach that may be useful for the treatment of pulmonary diseases (e.g. asthma and COPD) as well as other inflammatory diseases, for which there still exists a high level of unmet clinical need. The term Cytokine-Suppressive Anti-Inflammatory Drugs (CSAIDs) has been coined to describe compounds exploiting molecular mechanisms such as that targeted by CBS-3595.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 85.11
Molecular weight 356.11
XLogP 4.13
No. Lipinski's rules broken 0
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Canonical SMILES CSc1nc(c(n1C)c1ccnc(c1)NC(=O)C)c1ccc(cc1)F
Isomeric SMILES CSc1nc(c(n1C)c1ccnc(c1)NC(=O)C)c1ccc(cc1)F
InChI InChI=1S/C18H17FN4OS/c1-11(24)21-15-10-13(8-9-20-15)17-16(22-18(25-3)23(17)2)12-4-6-14(19)7-5-12/h4-10H,1-3H3,(H,20,21,24)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50130648
ChEMBL Ligand CHEMBL432798
GtoPdb PubChem SID 340590240
PubChem CID 10450926
Search Google for chemical match using the InChIKey CJKGORBZVWDVRY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CJKGORBZVWDVRY
UniChem Compound Search for chemical match using the InChIKey CJKGORBZVWDVRY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CJKGORBZVWDVRY-UHFFFAOYSA-N