PSB-0963   Click here for help

GtoPdb Ligand ID: 9023

Compound class: Synthetic organic
Comment: PSB-0963 is a research compound which primarily inhibits ecto-5'-nucleotidase (NTE5, CD73), but also inhibits ectonucleoside triphosphate diphosphohydrolase 1 (ENTPD1; CD39) [1]. It is compound 52 in [1].
The sodium salt is used experimentally.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 137.77
Molecular weight 493.09
XLogP 5.92
No. Lipinski's rules broken 1
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Canonical SMILES O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1ccc2c(c1)cc1c(c2)cccc1)S(=O)(=O)[O-]
Isomeric SMILES O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1ccc2c(c1)cc1c(c2)cccc1)S(=O)(=O)[O-]
InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
1. Baqi Y, Lee SY, Iqbal J, Ripphausen P, Lehr A, Scheiff AB, Zimmermann H, Bajorath J, Müller CE. (2010)
Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold.
J Med Chem, 53 (5): 2076-86. [PMID:20146483]