Ligand id: 8094

Name: AG14361

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.16
Molecular weight 320.16
XLogP 2.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Buisson R, Dion-Côté AM, Coulombe Y, Launay H, Cai H, Stasiak AZ, Stasiak A, Xia B, Masson JY. (2010)
Cooperation of breast cancer proteins PALB2 and piccolo BRCA2 in stimulating homologous recombination.
Nat. Struct. Mol. Biol., 17 (10): 1247-54. [PMID:20871615]
2. Calabrese CR, Almassy R, Barton S, Batey MA, Calvert AH, Canan-Koch S, Durkacz BW, Hostomsky Z, Kumpf RA, Kyle S et al.. (2004)
Anticancer chemosensitization and radiosensitization by the novel poly(ADP-ribose) polymerase-1 inhibitor AG14361.
J. Natl. Cancer Inst., 96 (1): 56-67. [PMID:14709739]
3. Curtin NJ, Wang LZ, Yiakouvaki A, Kyle S, Arris CA, Canan-Koch S, Webber SE, Durkacz BW, Calvert HA, Hostomsky Z et al.. (2004)
Novel poly(ADP-ribose) polymerase-1 inhibitor, AG14361, restores sensitivity to temozolomide in mismatch repair-deficient cells.
Clin. Cancer Res., 10 (3): 881-9. [PMID:14871963]
4. Murai J, Huang SY, Das BB, Renaud A, Zhang Y, Doroshow JH, Ji J, Takeda S, Pommier Y. (2012)
Trapping of PARP1 and PARP2 by Clinical PARP Inhibitors.
Cancer Res., 72 (21): 5588-99. [PMID:23118055]
5. Skalitzky DJ, Marakovits JT, Maegley KA, Ekker A, Yu XH, Hostomsky Z, Webber SE, Eastman BW, Almassy R, Li J et al.. (2003)
Tricyclic benzimidazoles as potent poly(ADP-ribose) polymerase-1 inhibitors.
J. Med. Chem., 46 (2): 210-3. [PMID:12519059]
6. Smith LM, Willmore E, Austin CA, Curtin NJ. (2005)
The novel poly(ADP-Ribose) polymerase inhibitor, AG14361, sensitizes cells to topoisomerase I poisons by increasing the persistence of DNA strand breaks.
Clin. Cancer Res., 11 (23): 8449-57. [PMID:16322308]
7. Veuger SJ, Curtin NJ, Richardson CJ, Smith GC, Durkacz BW. (2003)
Radiosensitization and DNA repair inhibition by the combined use of novel inhibitors of DNA-dependent protein kinase and poly(ADP-ribose) polymerase-1.
Cancer Res., 63 (18): 6008-15. [PMID:14522929]