PSB-12054   Click here for help

GtoPdb Ligand ID: 12566

Synonyms: PSB12054
Compound class: Synthetic organic
Comment: PSB-12054 is a P2X4 receptor antagonist [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 38.77
Molecular weight 317.34
XLogP 2.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1=CC=C(C=C1)COC(=O)N2C3=C(C=CC=C3)OC4=C2C=CC=C4
Isomeric SMILES C1=CC=C(C=C1)COC(=O)N2C3=CC=CC=C3OC4=CC=CC=C42
InChI InChI=1S/C20H15NO3/c22-20(23-14-15-8-2-1-3-9-15)21-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)21/h1-13H,14H2
InChI Key KGVCOYMLGBNCDW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
benzyl phenoxazine-10-carboxylate
Synonyms Click here for help
PSB12054
Database Links Click here for help
BindingDB Ligand 50399165
CAS Registry No. 1407632-07-8 (source: PubChem)
ChEMBL Ligand CHEMBL2180137
GtoPdb PubChem SID 479821356
PubChem CID 60168729
Search Google for chemical match using the InChIKey KGVCOYMLGBNCDW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KGVCOYMLGBNCDW
UniChem Compound Search for chemical match using the InChIKey KGVCOYMLGBNCDW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KGVCOYMLGBNCDW-UHFFFAOYSA-N