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DNA-PK-IN-4

CAT: 0804-HY-144037Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144037Size:1 Each
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Description
DNA-PK-IN-4 is a potent inhibitor of DNA-PK. DNA-PK-IN-4 is a imidazolinone derivative compound. DNA-PK-IN-4 inhibits DNA-PKcs activity, thus greatly reducing tumor DNA repair and inducing cells to enter the apoptotic program. DNA-PK-IN-4 has the potential for the research of cancer disease (extracted from patent WO2021209055A1, compound 27) [1].
CAS Number
2722645-10-3
UNSPSC
12352005
Target
DNA-PK
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/dna-pk-in-4.html
Solubility
10 mM in DMSO
Smiles
O=C(NC)C1=CC=C(NC2=NC=C3N(C)C(N(C4CCOCC4)C3=N2)=O)C(C)=C1
Molecular Formula
C20H24N6O3
Molecular Weight
396.44
References & Citations
[1]Yonggang Wei, et al. Imidazolinone derivatives and their applications in medicine. Patent WO2021209055A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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