A438079   

GtoPdb Ligand ID: 4118

Synonyms: A 438079 | A-438079
Compound class: Synthetic organic
Comment: A438079 is a P2X7R antagonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 56.49
Molecular weight 305.02
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1
Isomeric SMILES Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1
InChI InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2
InChI Key MMPAULQSJLVKHP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine
Synonyms
A 438079 | A-438079
Database Links
CAS Registry No. 899507-36-9 (source: Scifinder)
ChEMBL Ligand CHEMBL377219
GtoPdb PubChem SID 178100940
PubChem CID 11673921
Search Google for chemical match using the InChIKey MMPAULQSJLVKHP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MMPAULQSJLVKHP
Search UniChem for chemical match using the InChIKey MMPAULQSJLVKHP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MMPAULQSJLVKHP