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ATR-IN-23

CAT: 0804-HY-149952Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149952Size:1 Each
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Description
ATR-IN-23 (Compound 34) is a potent and selective ATR inhibitor with an IC50 of 1.5 nM. ATR-IN-23 has potent antiproliferative effects on LoVo cells and synthetic lethality on HT-29 cells, and can be used in the study of DNA damage response (DDR) -deficient cancers[1].
CAS Number
2923800-62-6
UNSPSC
12352005
Target
ATM/ATR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/atr-in-23.html
Solubility
10 mM in DMSO
Smiles
CNC1=NC2=C(N1C3=NC4=C(C(N5CCOC[C@H]5C)=N3)SC=C4S(C)(=O)=O)C=CC=C2
Molecular Formula
C20H22N6O3S2
Molecular Weight
458.56
References & Citations
[1]Duan Y, et al. Discovery of Thieno[3,2-d]pyrimidine derivatives as potent and selective inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) kinase. Eur J Med Chem. 2023 Jul 5;255:115370.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atr-IN-23
CAS Number2923800-62-6
PubChem CID168355512
IUPAC NameN-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-7-methylsulfonylthieno[3,2-d]pyrimidin-2-yl]benzimidazol-2-amine
Molecular FormulaC20H22N6O3S2
Molecular Weight458.6
XLogP2.9
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity752
SMILES
C[C@@H]1COCCN1C2=NC(=NC3=C2SC=C3S(=O)(=O)C)N4C5=CC=CC=C5N=C4NC
InChI
InChI=1S/C20H22N6O3S2/c1-12-10-29-9-8-25(12)18-17-16(15(11-30-17)31(3,27)28)23-20(24-18)26-14-7-5-4-6-13(14)22-19(26)21-2/h4-7,11-12H,8-10H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKey
ILKWBAFOIJQVMU-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-23
CAS: 2923800-62-6
CID: 168355512
Formula: C20H22N6O3S2
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass458.11948093
Monoisotopic Mass458.11948093
Topological Polar Surface Area139 Ų
Heavy Atom Count31
Formal Charge0
Complexity752
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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