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ATR-IN-21

CAT: 0013-GTR19230736-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230736-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ATR-IN-21 (Compound 60) is a potent and selective ATR kinase inhibitor with an IC50 below 1 μM. It is a valuable research tool for investigating DNA damage response pathways in vitro and has shown utility in preclinical cancer research models to study chemosensitization.
CAS Number
2905312-17-4
Field of Research
Epigenetics & Chromatin, Molecular Biology, Signal Transduction
Smiles
C (#N) C1 (C=2C3=C (C (=NC=C3) C=4C=CNN4) N=C (C2) N5[C@H] (C) COCC5) CCC (N) CC1
Molecular Formula
C23H27N7O
Molecular Weight
417.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atr-IN-21
CAS Number2905312-17-4
PubChem CID168355633
IUPAC Name4-amino-1-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]cyclohexane-1-carbonitrile
Molecular FormulaC23H27N7O
Molecular Weight417.5
XLogP1.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity672
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5(CCC(CC5)N)C#N
InChI
InChI=1S/C23H27N7O/c1-15-13-31-11-10-30(15)20-12-18(23(14-24)6-2-16(25)3-7-23)17-4-8-26-22(21(17)28-20)19-5-9-27-29-19/h4-5,8-9,12,15-16H,2-3,6-7,10-11,13,25H2,1H3,(H,27,29)/t15-,16?,23?/m1/s1
InChIKey
WVMFINJDGBJCKD-HJUABHRKSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-21
CAS: 2905312-17-4
CID: 168355633
Formula: C23H27N7O
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass417.22770851
Monoisotopic Mass417.22770851
Topological Polar Surface Area117 Ų
Heavy Atom Count31
Formal Charge0
Complexity672
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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