PSB-10211   Click here for help

GtoPdb Ligand ID: 9539

Synonyms: compound 63 [PMID: 21207957]
Compound class: Synthetic organic
Comment: PSB-10211 is a potent competitive antagonist of the P2X2 receptor [1].
We show the structure of the parent molecule. The sodium salt may be used experimentally (PubChem CID 53308118).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 185.64
Molecular weight 556.01
XLogP 3.62
No. Lipinski's rules broken 1
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Canonical SMILES Clc1nc(Nc2cccc(c2)Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)nc(n1)Cl
Isomeric SMILES Clc1nc(Nc2cccc(c2)Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)nc(n1)Cl
InChI InChI=1S/C23H14Cl2N6O5S/c24-21-29-22(25)31-23(30-21)28-11-5-3-4-10(8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-6-1-2-7-13(12)20(17)33/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Synonyms Click here for help
compound 63 [PMID: 21207957]
Database Links Click here for help
ChEMBL Ligand CHEMBL1741085
GtoPdb PubChem SID 336446925
PubChem CID 53308119
Search Google for chemical match using the InChIKey BLCUJFVIEUPNOP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BLCUJFVIEUPNOP
UniChem Compound Search for chemical match using the InChIKey BLCUJFVIEUPNOP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLCUJFVIEUPNOP-UHFFFAOYSA-N