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DNA-PK-IN-5

CAT: 0013-GTR19186422-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186422-01Size:25 mg
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Description
DNA-PK-IN-5 is a potent and selective DNA-PKcs inhibitor that disrupts DNA repair mechanisms, leading to apoptosis in cancer cells. It has demonstrated efficacy in preclinical models by enhancing the radiosensitivity of tumors and overcoming therapeutic resistance in both solid and hematological malignancies.
CAS Number
2719736-43-1
Field of Research
Molecular Biology, Signal Transduction
Smiles
O=C1N (C=2C (N1C) =CN=C (NC3=CC4=C (C=C3C) N=CC=N4) N2) N5CC6OC (C5) CC6
Molecular Formula
C21H22N8O2
Molecular Weight
418.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DNA-PK-IN-5
CAS Number2719736-43-1
PubChem CID163196332
IUPAC Name7-methyl-2-[(7-methylquinoxalin-6-yl)amino]-9-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-8-one
Molecular FormulaC21H22N8O2
Molecular Weight418.5
XLogP1.5
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity684
SMILES
CC1=CC2=NC=CN=C2C=C1NC3=NC=C4C(=N3)N(C(=O)N4C)N5CC6CCC(C5)O6
InChI
InChI=1S/C21H22N8O2/c1-12-7-16-17(23-6-5-22-16)8-15(12)25-20-24-9-18-19(26-20)29(21(30)27(18)2)28-10-13-3-4-14(11-28)31-13/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,24,25,26)
InChIKey
BIXRNGNRPTYYQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-5
CAS: 2719736-43-1
CID: 163196332
Formula: C21H22N8O2
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass418.18657197
Monoisotopic Mass418.18657197
Topological Polar Surface Area99.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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