5-BDBD   Click here for help

GtoPdb Ligand ID: 9541

Compound class: Synthetic organic
Comment: 5-BDBD is a potent P2X4 receptor antagonist [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.6
Molecular weight 354
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1c2cccc1
Isomeric SMILES Brc1cccc(c1)C1=NCC(=O)Nc2c1oc1c2cccc1
InChI InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)
InChI Key NKYMVQPXXTZHSF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(3-bromophenyl)-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
Database Links Click here for help
BindingDB Ligand 50399207
ChEMBL Ligand CHEMBL2180179
GtoPdb PubChem SID 336446927
PubChem CID 9841560
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UniChem Connectivity Search for chemical match using the InChIKey NKYMVQPXXTZHSF-UHFFFAOYSA-N

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Tocris
5-BDBD (links to external site)
Cat. No. 3579