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Elimusertib (Standard)

CAT: 0804-HY-101566RSize: 1 EachDry Ice: NoHazardous: No
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Description
Elimusertib (Standard) is the analytical standard of Elimusertib. This product is intended for research and analytical applications. Elimusertib (BAY-1895344) is a potent, orally active and selective ATR inhibitor with an IC50 of 7 nM. Elimusertib has anti-tumor activity[1][2]. Elimusertib can be used for the research of solid tumors and lymphomas[3].
CAS Number
1876467-74-1
Target
ATM/ATR; Reference Standards
Related Pathways
Cell Cycle/DNA Damage; Others; PI3K/Akt/mTOR
Field of Research
Cancer
Smiles
CN1N=CC=C1C2=C(C=CN=C3C4=CC=NN4)C3=NC(N5[C@H](C)COCC5)=C2
Molecular Formula
C20H21N7O
Molecular Weight
375.43
References & Citations
[1]Ulrich T. Luecking, et al. 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. July 2017 Volume 77, Issue 13 Supplement.|[2]Antje Margret Wengner, et al. Abstract 836: ATR inhibitor BAY 1895344 shows potent anti-tumor efficacy in monotherapy and strong combination potential with the targeted alpha therapy Radium-223 dichloride in preclinical tumor models. Cancer Research. July 2017 Volume 77, Issue 13 Supplement|[3]Ulrich Lücking, et al. Damage Incorporated: Discovery of the Potent, Highly Selective, Orally Available ATR Inhibitor BAY 1895344 with Favorable Pharmacokinetic Properties and Promising Efficacy in Monotherapy and in Combination Treatments in Preclinical Tumor Models. J Med Chem. 2020 Jul 9;63 (13) :7293-7325.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Elimusertib

Elimusertib is under investigation in clinical trial NCT05071209 (Elimusertib for the Treatment of Relapsed or Refractory Solid Tumors).

CAS Number1876467-74-1
PubChem CID118869362
IUPAC Name(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
Molecular FormulaC20H21N7O
Molecular Weight375.4
XLogP1.6
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity537
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C
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
InChIKey
YBXRSCXGRPSTMW-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of Elimusertib
CAS: 1876467-74-1
CID: 118869362
Formula: C20H21N7O
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass375.18075832
Monoisotopic Mass375.18075832
Topological Polar Surface Area84.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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