Ligand id: 8003

Name: berzosertib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 132.38
Molecular weight 463.17
XLogP 3.77
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Charrier JD, Durrant SJ, Golec JM, Kay DP, Knegtel RM, MacCormick S, Mortimore M, O'Donnell ME, Pinder JL, Reaper PM et al.. (2011)
Discovery of potent and selective inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agents.
J. Med. Chem., 54 (7): 2320-30. [PMID:21413798]
2. Fokas E, Prevo R, Pollard JR, Reaper PM, Charlton PA, Cornelissen B, Vallis KA, Hammond EM, Olcina MM, Gillies McKenna W et al.. (2012)
Targeting ATR in vivo using the novel inhibitor VE-822 results in selective sensitization of pancreatic tumors to radiation.
Cell Death Dis, 3: e441. [PMID:23222511]
3. Minchom A, Aversa C, Lopez J. (2018)
Dancing with the DNA damage response: next-generation anti-cancer therapeutic strategies.
Ther Adv Med Oncol, 10: 1758835918786658. [PMID:30023007]
4. Pollard JR, Reaper PM. (2013)
Treating Cancer with ATR Inhibitors.
Patent number: US20130089626. Assignee: Vertex Pharmaceuticals Incorporated. Priority date: 30/09/2011. Publication date: 11/04/2013.
5. Shi Q, Shen LY, Dong B, Fu H, Kang XZ, Yang YB, Dai L, Yan WP, Xiong HC, Liang Z et al.. (2018)
The identification of the ATR inhibitor VE-822 as a therapeutic strategy for enhancing cisplatin chemosensitivity in esophageal squamous cell carcinoma.
Cancer Lett., 432: 56-68. [PMID:29890208]