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ATR-IN-13

CAT: 0804-HY-147565Size: 1 EachDry Ice: NoHazardous: No
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Description
ATR-IN-13 (compound A9) is a potent ATR kinase inhibitor, with an IC50 of 2 nM. ATR-IN-13 can be used for ATR kinase mediated diseases research, such as proliferative diseases and cancer[1].
CAS Number
2758113-84-5
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-13.html
Solubility
10 mM in DMSO
Smiles
CC1=NN(C(C)=C1C2=CC(N3CCOC[C@H]3C)=NC4=C(C=NN24)C5=CC=NN5)C6=CC(F)=CN=C6
Molecular Formula
C24H24FN9O
Molecular Weight
473.51
References & Citations
[1]Xiangling Zheng, et al. Pyrazolopyrimidine compounds as ATR kinase inhibitors. CN113929688A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ATR

Chemical Information

Atr-IN-13
CAS Number2758113-84-5
PubChem CID163408899
IUPAC Name(3R)-4-[7-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
Molecular FormulaC24H24FN9O
Molecular Weight473.5
XLogP2.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity735
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=NN3C(=C2)C4=C(N(N=C4C)C5=CC(=CN=C5)F)C)C6=CC=NN6
InChI
InChI=1S/C24H24FN9O/c1-14-13-35-7-6-32(14)22-9-21(34-24(29-22)19(12-28-34)20-4-5-27-30-20)23-15(2)31-33(16(23)3)18-8-17(25)10-26-11-18/h4-5,8-12,14H,6-7,13H2,1-3H3,(H,27,30)/t14-/m1/s1
InChIKey
SQYGYXGOJYZQEI-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-13
CAS: 2758113-84-5
CID: 163408899
Formula: C24H24FN9O
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass473.20878459
Monoisotopic Mass473.20878459
Topological Polar Surface Area102 Ų
Heavy Atom Count35
Formal Charge0
Complexity735
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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