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ATR-IN-14

CAT: 0804-HY-147566Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147566Size:1 Each
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Description
ATR-IN-14 (compound 1) is a potent ATR kinase inhibitor. ATR-IN-14 inhibits ATR signaling pathways downstream CHKI protein phosphorylation, with inhibition of 98.03% at 25 nM. ATR-IN-14 shows good anticancer activity in LoVo cells, with an IC50 of 64 nM[1].
CAS Number
2765785-88-2
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-14.html
Solubility
10 mM in DMSO
Smiles
C[C@@H]1COCCN1C2=NC3=C(N=CC(F)=C3C(C4=CC=NN4C)=C2)C5=CC=NN5
Molecular Formula
C20H20FN7O
Molecular Weight
393.42
References & Citations
[1]Shao-hui Wang, et al. Class of 1,7-naphthyridine compounds and application thereof. WO2022063308A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ATR

Chemical Information

Atr-IN-14
CAS Number2765785-88-2
PubChem CID163408900
IUPAC Name(3R)-4-[5-fluoro-4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
Molecular FormulaC20H20FN7O
Molecular Weight393.4
XLogP1.7
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity571
SMILES
C[C@@H]1COCCN1C2=NC3=C(C(=C2)C4=CC=NN4C)C(=CN=C3C5=CC=NN5)F
InChI
InChI=1S/C20H20FN7O/c1-12-11-29-8-7-28(12)17-9-13(16-4-6-24-27(16)2)18-14(21)10-22-19(20(18)25-17)15-3-5-23-26-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKey
DWIFLVFTZABWNK-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-14
CAS: 2765785-88-2
CID: 163408900
Formula: C20H20FN7O
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass393.17133645
Monoisotopic Mass393.17133645
Topological Polar Surface Area84.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity571
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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