PSB-16133   Click here for help

GtoPdb Ligand ID: 11451

Synonyms: compound 61 [PMID: 28306255] | PSB16133
Compound class: Synthetic organic
Comment: PSB-16133 is a P2Y4 receptor selective antagonist [1]. We show the chemical structure for the parent molecule. It also appears in online chemistry resources as the sodium sulphonate (PubChem CID 132574706)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 160.24
Molecular weight 530.1
XLogP 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1ccc(cc1)Sc1ccc(c(c1)C)C
Isomeric SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1ccc(cc1)Sc1ccc(c(c1)C)C
InChI InChI=1S/C28H22N2O5S2/c1-15-7-10-19(13-16(15)2)36-18-11-8-17(9-12-18)30-22-14-23(37(33,34)35)26(29)25-24(22)27(31)20-5-3-4-6-21(20)28(25)32/h3-14,30H,29H2,1-2H3,(H,33,34,35)
InChI Key QXOGPTXQGKQSJT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-amino-4-[4-(3,4-dimethylphenyl)sulfanylanilino]-9,10-dioxoanthracene-2-sulfonic acid
Synonyms Click here for help
compound 61 [PMID: 28306255] | PSB16133
Database Links Click here for help
ChEMBL Ligand CHEMBL4116316
GtoPdb PubChem SID 440816820
PubChem CID 132574707
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