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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11490 elimusertib
Synonyms Click here for help
BAY-1895344 | BAY1895344
Database Links Click here for help
CAS Registry No. 1876467-74-1 (source: PubChem)
GtoPdb PubChem SID 384403635
PubChem CID 118869362
Search Google for chemical match using the InChIKey YBXRSCXGRPSTMW-CYBMUJFWSA-N
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UniChem Compound Search for chemical match using the InChIKey YBXRSCXGRPSTMW-CYBMUJFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBXRSCXGRPSTMW-CYBMUJFWSA-N