ITH15004   Click here for help

GtoPdb Ligand ID: 11826

Synonyms: compound 6 [PMID: 33560845] | ITH-15004
Compound class: Synthetic organic
Comment: ITH15004 is a non-nucleotide purine derivative that acts as an antagonist of ATP-gated P2X7 ion channel activity [1]. It can cross the blood-brain barrier, and has been used to investigate the potential of P2X7 antagonism to ameliorate neuroinflammation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 60.67
Molecular weight 339.97
XLogP 3.37
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(c(c1)Cl)C(=O)Cn1cnc2c1ncnc2Cl
Isomeric SMILES Clc1c2ncn(c2ncn1)CC(=O)c1c(cc(cc1)Cl)Cl
InChI InChI=1S/C13H7Cl3N4O/c14-7-1-2-8(9(15)3-7)10(21)4-20-6-19-11-12(16)17-5-18-13(11)20/h1-3,5-6H,4H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 6 [PMID: 33560845] | ITH-15004
Database Links Click here for help
CAS Registry No. 2600675-12-3
GtoPdb PubChem SID 461663382
PubChem CID 162651518
Search Google for chemical match using the InChIKey NLRGSGVPLHCTPK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NLRGSGVPLHCTPK
UniChem Compound Search for chemical match using the InChIKey NLRGSGVPLHCTPK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NLRGSGVPLHCTPK-UHFFFAOYSA-N