JNJ-47965567   Click here for help

GtoPdb Ligand ID: 7538

Synonyms: JNJ-479655 | JNJ47965567
PDB Ligand
Compound class: Synthetic organic
Comment: JNJ-479655 is a centrally acting, selective P2X7 antagonist. The enhanced brain to plasma ratio achieved by this compound boosts its utility as a tool to understand the role of P2X7 in CNS models of pathophysiology [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 83
Molecular weight 488.22
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cccnc1Sc1ccccc1)NCC1(CCOCC1)N1CCN(CC1)c1ccccc1
Isomeric SMILES O=C(c1cccnc1Sc1ccccc1)NCC1(CCOCC1)N1CCN(CC1)c1ccccc1
InChI InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChI Key XREFXUCWSYMIOG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
Synonyms Click here for help
JNJ-479655 | JNJ47965567
Database Links Click here for help
ChEMBL Ligand CHEMBL2338352
GtoPdb PubChem SID 187051839
PubChem CID 66553218
RCSB PDB Ligand 7RV
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Tocris
JNJ 47965567
Cat. No. 5299