PSB-0739   Click here for help

GtoPdb Ligand ID: 5904

Synonyms: PSB 0739
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 187.72
Molecular weight 609.03
XLogP 4.48
No. Lipinski's rules broken 1
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Canonical SMILES [Na]OS(=O)(=O)c1cc(ccc1Nc1ccccc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O[Na]
Isomeric SMILES [Na]OS(=O)(=O)c1cc(ccc1Nc1ccccc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O[Na]
InChI InChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y12 receptor Hs Antagonist Antagonist 9.8 pA2 - 2
pA2 9.8 [2]
P2Y12 receptor Hs Antagonist Antagonist 7.6 pKi - 1
pKi 7.6 (Ki 2.49x10-8 M) [1]