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DNA-PK-IN-4

CAT: 0931-T61857-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61857-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2722645-10-3
Target
Others, DNA-PK
Related Pathways
DNA Damage/DNA Repair, PI3K/Akt/mTOR signaling, Others
Bioactivity
DNA-PK-IN-4 (WO2021209055A1, compound 27), an imidazolinone derivative compound, is a highly effective inhibitor of DNA-PK, specifically targeting DNA-PKcs activity. By inhibiting DNA-PKcs, the compound significantly impairs tumor DNA repair mechanisms and triggers apoptosis in cells. With its potential application in cancer research, DNA-PK-IN-4 holds promise for further investigation [1].
Smiles
O=C1N(C=2C(N1C)=CN=C(NC3=C(C)C=C(C(NC)=O)C=C3)N2)C4CCOCC4
Molecular Formula
C20H24N6O3
Molecular Weight
396.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DNA-PK-IN-4
CAS Number2722645-10-3
PubChem CID156889737
IUPAC NameN,3-dimethyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
Molecular FormulaC20H24N6O3
Molecular Weight396.4
XLogP1.5
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity613
SMILES
CC1=C(C=CC(=C1)C(=O)NC)NC2=NC=C3C(=N2)N(C(=O)N3C)C4CCOCC4
InChI
InChI=1S/C20H24N6O3/c1-12-10-13(18(27)21-2)4-5-15(12)23-19-22-11-16-17(24-19)26(20(28)25(16)3)14-6-8-29-9-7-14/h4-5,10-11,14H,6-9H2,1-3H3,(H,21,27)(H,22,23,24)
InChIKey
BCSHVPZTSJQGJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-4
CAS: 2722645-10-3
CID: 156889737
Formula: C20H24N6O3
MW: 396.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass396.19098865
Monoisotopic Mass396.19098865
Topological Polar Surface Area99.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity613
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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