compound 29 [PMID: 31934767]   Click here for help

GtoPdb Ligand ID: 10596

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 29 is reported as a colony-stimulating factor 1 receptor (CSF-1R) inhibitor [1]. It was identified by high-throughput screening, and virtual docking and structure-activity-relationship (SAR) studies. The chemical structure of compound 29 represents a novel class of o-aminopyridyl alkynyl-based inhibitor for this kinase. Compound 29 elicits anti-inflammatory effects in vitro..
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 85.83
Molecular weight 441.14
XLogP 5.74
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C#Cc1cc(cnc1N)c1cnn(c1)C)C
Isomeric SMILES Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C#Cc1cc(cnc1N)c1cnn(c1)C)C
InChI InChI=1S/C25H20ClN5O/c1-16-3-4-19(25(32)30-23-9-7-22(26)8-10-23)11-17(16)5-6-18-12-20(13-28-24(18)27)21-14-29-31(2)15-21/h3-4,7-15H,1-2H3,(H2,27,28)(H,30,32)
InChI Key JZKQBPWOWAPASE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-((2-Amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-chlorophenyl)-4-methylbenzamide
Database Links Click here for help
GtoPdb PubChem SID 404859043
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