PSB-416   Click here for help

GtoPdb Ligand ID: 9468

Synonyms: SB-416
Compound class: Synthetic organic
Comment: PSB-416 (compound 8) is an anthraquinone derivative showing antagonistic effects at the P2Y2 receptor [1].
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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 4
Topological polar surface area 144.17
Molecular weight 424.07
XLogP 3.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
Isomeric SMILES COc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
InChI InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChI Key MURCBJRRFKMCAT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-amino-4-(4-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
Synonyms Click here for help
SB-416
Database Links Click here for help
ChEMBL Ligand CHEMBL1207381
GtoPdb PubChem SID 329968408
PubChem CID 108643
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