compound 16 [PMID: 19097778]   Click here for help

GtoPdb Ligand ID: 8837

Compound class: Synthetic organic
Comment: Compound 16 is the highest potency inhibitor of the human concentrative nucleoside transporter 3 (CNT3; SLC28A3) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 156.91
Molecular weight 406.13
XLogP 1.34
No. Lipinski's rules broken 1
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Canonical SMILES OCC1OC(C(C1O)O)Oc1cc(O)cc(c1C(=O)CCc1ccc(cc1)O)O
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Oc1cc(O)cc(c1C(=O)CCc1ccc(cc1)O)O
InChI InChI=1S/C20H22O9/c21-9-16-18(26)19(27)20(29-16)28-15-8-12(23)7-14(25)17(15)13(24)6-3-10-1-4-11(22)5-2-10/h1-2,4-5,7-8,16,18-23,25-27H,3,6,9H2/t16-,18-,19-,20-/m1/s1
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Molecular structure representations generated using Open Babel