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)
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Mechanism Of Action and Pharmacodynamic Effects Click here for help
PARP is involved in repairing single-strand DNA breaks (nicks). In cells with mutations in other DNA repair enzymes such as the BRCA and PALB2 (Q86YC2) mutations in breast, ovarian and prostate cancers [1], PARP becomes more important for the DNA repair process. In such malignant cells, inhibition of PARP may therefore result in cell death due to accumulated DNA damage. Some PARP inhibitors cause irreversible binding of the enzyme to the DNA in addition to catalytic inhibition [4]. This may result in accumulation of toxic PARP-DNA complexes.