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DNA-PK-IN-3

CAT: 0804-HY-144036Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144036Size:1 Each
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Description
DNA-PK-IN-3 is a potent inhibitor of DNA-PK. DNA-PK-IN-3 synergistically enhances the effect of radiotherapy and chemotherapy and effectively inhibits tumor growth. DNA-PK-IN-3 also effectively reduces the damage to normal cells and reducing side effects. DNA-PK-IN-3 has the potential for the research of cancer disease (extracted from patent WO2021213460A1, compound 4) [1].
CAS Number
2734846-19-4
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-3.html
Solubility
10 mM in DMSO
Smiles
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(N(C5CCOCC5)C6=NC=CN64)=N3
Molecular Formula
C19H19N9O
Molecular Weight
389.41
References & Citations
[1]Bin Liu, et al. Tricyclic kinase inhibitors. Patent WO2021213460A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DNA-PK-IN-3
CAS Number2734846-19-4
PubChem CID156894910
IUPAC NameN-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-(oxan-4-yl)purino[7,8-a]imidazol-3-amine
Molecular FormulaC19H19N9O
Molecular Weight389.4
XLogP2.3
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity590
SMILES
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(=N3)N(C5=NC=CN45)C6CCOCC6
InChI
InChI=1S/C19H19N9O/c1-12-8-16-22-11-23-27(16)10-14(12)24-18-21-9-15-17(25-18)28(13-2-6-29-7-3-13)19-20-4-5-26(15)19/h4-5,8-11,13H,2-3,6-7H2,1H3,(H,21,24,25)
InChIKey
FONYQGUKTNGBHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-3
CAS: 2734846-19-4
CID: 156894910
Formula: C19H19N9O
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass389.17125626
Monoisotopic Mass389.17125626
Topological Polar Surface Area99.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity590
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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