elimusertib   Click here for help

GtoPdb Ligand ID: 10354

Synonyms: BAY-1895344 | BAY1895344
Compound class: Synthetic organic
Comment: Elimusertib (BAY1895344) is a potent, highly selective and orally available ATR inhibitor. It was designed using a combination of medicinal chemistry, pharmacology, DMPK (drug metabolism and pharmacokinetics) and computational chemistry. ATR responds to a broad spectrum of DNA damage and activates the DNA damage response (DDR) pathway. By preventing DNA repair in cancer cells (which are under replication stress and suffer from increased DNA damage and defective DNA damage repair), inhibition of ATR is expected to drive the cancer cells towards cell cycle arrest and cell death [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 84.75
Molecular weight 375.18
XLogP 3.33
No. Lipinski's rules broken 0
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Canonical SMILES CC1COCCN1c1cc(c2ccnn2C)c2c(n1)c(ncc2)c1ccn[nH]1
Isomeric SMILES C[C@@H]1COCCN1c1cc(c2ccnn2C)c2c(n1)c(ncc2)c1ccn[nH]1
InChI InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1
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Summary of Clinical Use Click here for help
Click here to link to ClinicalTrials.gov's full list of BAY1895344 trials. Preliminary first-in-human data for BAY1895344 was presented at the 2019 ASCO Annual Meeting (see De Bono et al., Abstract No: 3007). These results show that BAY1895344 was tolerated at biologically active doses, and that it exhibited anti-tumour efficacy in solid tumours with DDR defects (clinical trial NCT03188965).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT03188965 First-in-human Study of ATR Inhibitor BAY1895344 in Patients With Advanced Solid Tumors and Lymphomas Phase 1 Interventional Bayer 4