quemliclustat   Click here for help

GtoPdb Ligand ID: 10707

Synonyms: AB-680 | AB680
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Quemliclustat (AB680) is a reversible, slow-onset competitive inhibitor of CD73 (ecto-5'-nucleotidase) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 9
Topological polar surface area 216.11
Molecular weight 580.07
XLogP 0.19
No. Lipinski's rules broken 2
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Canonical SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc2c1nc(Cl)cc2N[C@H](c1ccccc1F)C)COP(=O)(CP(=O)(O)O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc2c1nc(Cl)cc2N[C@H](c1ccccc1F)C)COP(=O)(CP(=O)(O)O)O
InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Ecto-5'-Nucleotidase Hs Inhibitor Inhibition 11.3 pKi - 1
pKi 11.3 (Ki 5x10-12 M) [1]