AG14361   Click here for help

GtoPdb Ligand ID: 8094

Synonyms: AG 14361 | AG-14361
Compound class: Synthetic organic
Comment: AG14361 is a potent experimental inhibitor of poly (ADP-ribose) polymerase 1 (PARP1) [7]. Its discovery is described in [5], where it is compound 22.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.16
Molecular weight 320.16
XLogP 3.42
No. Lipinski's rules broken 0
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Canonical SMILES CN(Cc1ccc(cc1)c1nc2c3n1CCNC(=O)c3ccc2)C
Isomeric SMILES CN(Cc1ccc(cc1)c1nc2c3n1CCNC(=O)c3ccc2)C
InChI InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
Bioactivity Comments
AG14361 causes chemosensitization and radiosensitization to anticancer agents in vitro and in vivo [2-3,6].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
poly(ADP-ribose) polymerase 1 Primary target of this compound Hs Inhibitor Inhibition 8.2 pKi - 5
pKi 8.2 (Ki 5.8x10-9 M) [5]