GW791343   Click here for help

GtoPdb Ligand ID: 9022

Synonyms: GW-791343
PDB Ligand
Compound class: Synthetic organic
Comment: GW791343 is an negative allosteric modulator of the human P2X7 receptor, but is a positive modulator of the rat orthologue [1]. Mutational studies suggest that amino acid 95 is a key residue in determining the species difference in antagonist effects [2]. The position 95 residue is phenylalanine in human P2X7 receptors, and leucine in rat.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 56.4
Molecular weight 374.19
XLogP 2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(ccc1C)CN1CCNCC1)CNc1ccc(c(c1)F)F
Isomeric SMILES O=C(Nc1cc(ccc1C)CN1CCNCC1)CNc1ccc(c(c1)F)F
InChI InChI=1S/C20H24F2N4O/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27)
InChI Key GRUWKTIRBBPZSD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide
Synonyms Click here for help
GW-791343
Database Links Click here for help
CAS Registry No. 1019779-04-4 (source: PubChem)
ChEMBL Ligand CHEMBL3186981
GtoPdb PubChem SID 315661107
PubChem CID 9848160
RCSB PDB Ligand 7RS
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