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
1. Luecking UT, Lefranc J, Wengner A, Wortmann L, Schck H, Briem H, Siesmeister G, Lienau P, Schatz C, Bader B et al.. (2017)
Abstract 983: Identification of potent, highly selective and orally available ATR inhibitor BAY 1895344 with favorable PK properties and promising efficacy in monotherapy and combination in preclinical tumor models.
Cancer Research, 77 (13 (Supplement)). DOI: 10.1158/1538-7445.AM2017-983
2. Mei L, Zhang J, He K, Zhang J. (2019)
Ataxia telangiectasia and Rad3-related inhibitors and cancer therapy: where we stand.
J Hematol Oncol, 12 (1): 43. [PMID:31018854]
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. Yap TA, Tan DSP, Terbuch A, Caldwell R, Guo C, Goh BC, Heong V, Haris NRM, Bashir S, Drew Y et al.. (2021)
First-in-Human Trial of the Oral Ataxia Telangiectasia and RAD3-Related (ATR) Inhibitor BAY 1895344 in Patients with Advanced Solid Tumors.
Cancer Discov, 11 (1): 80-91. [PMID:32988960]