BX-430   

GtoPdb Ligand ID: 9543

Synonyms: BX430
Compound class: Synthetic organic
Comment: BX-430 is a selective allosteric modulator of the human P2X4 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.02
Molecular weight 410.96
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1c(Br)cc(cc1Br)C(C)C)Nc1cccnc1
Isomeric SMILES O=C(Nc1c(Br)cc(cc1Br)C(C)C)Nc1cccnc1
InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChI Key JFNKIJKRXKPQCC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
Synonyms
BX430
Database Links
ChEMBL Ligand CHEMBL1532400
GtoPdb PubChem SID 336446929
PubChem CID 2810999
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Tocris
BX 430
Cat. No. 5545