NP-1815-PX   Click here for help

GtoPdb Ligand ID: 11233

Compound class: Synthetic organic
Comment: NP-1815-PX is a P2X4 antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 123.32
Molecular weight 402.08
XLogP 3.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC(=O)N(c2c(N1)c1ccccc1cc2)c1cccc(c1)c1noc(=S)[nH]1
Isomeric SMILES O=C1CC(=O)N(c2c(N1)c1ccccc1cc2)c1cccc(c1)c1noc(=S)[nH]1
InChI InChI=1S/C21H14N4O3S/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(29)28-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17/h1-10H,11H2,(H,22,26)(H,23,24,29)
InChI Key BNMITFGQPNUZHK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
Database Links Click here for help
GtoPdb PubChem SID 434122293
PubChem CID 57336054
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UniChem Connectivity Search for chemical match using the InChIKey BNMITFGQPNUZHK-UHFFFAOYSA-N