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DNA-PK-IN-12

CAT: 0013-GTR19235476-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235476-01Size:25 mg
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Description
DNA-PK-IN-12 (compound 31t) is a potent, orally bioavailable DNA-PK inhibitor with an IC50 of 0.1 nM. It inhibits Hct116 cell proliferation (IC50 = 33.28 μM) and colony formation in vitro and demonstrates antitumor efficacy in vivo, supporting research in DNA damage response and oncology.
CAS Number
2792146-91-7
Field of Research
Molecular Biology, Signal Transduction
Smiles
O=C1N (C=2C (N1C) =CN=C (NC=3C (C) =CC (=NC3) C4=CN (C) N=C4) N2) C5CCOCC5
Molecular Formula
C21H24N8O2
Molecular Weight
420.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DNA-PK-IN-12
CAS Number2792146-91-7
PubChem CID164544735
IUPAC Name7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
Molecular FormulaC21H24N8O2
Molecular Weight420.5
XLogP1.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity647
SMILES
CC1=CC(=NC=C1NC2=NC=C3C(=N2)N(C(=O)N3C)C4CCOCC4)C5=CN(N=C5)C
InChI
InChI=1S/C21H24N8O2/c1-13-8-16(14-9-24-27(2)12-14)22-10-17(13)25-20-23-11-18-19(26-20)29(21(30)28(18)3)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,25,26)
InChIKey
GDKSDPBBGUPQCM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-12
CAS: 2792146-91-7
CID: 164544735
Formula: C21H24N8O2
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass420.20222204
Monoisotopic Mass420.20222204
Topological Polar Surface Area101 Ų
Heavy Atom Count31
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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