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DNA-PK-IN-1

CAT: 0804-HY-142943Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142943Size:1 Each
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Description
DNA-PK-IN-1 is a potent inhibitor of DNA-PK. DNA-dependent protein kinase (DNA-PK) is a DNA-PK enzyme complex composed of Ku70/Ku80 heterodimer and DNA-dependent protein kinase catalytic subunit (DNA-PKcs) . DNA-PK-IN-1 has the potential for the research of cancer diseases (extracted from patent WO2021136463A1, compound 1) [1].
CAS Number
2663850-40-4
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-1.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C)C2=CN=C(NC3=CN4C(C=C3C)=NC=N4)N=C2N1C5(CC6C7)CC7(O)CC(C6)C5
Molecular Formula
C23H26N8O2
Molecular Weight
446.50
References & Citations
[1]Yonggang Wei, et al. Purine derivatives and their use in medicine. Patent WO2021136463A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DNA-PK-IN-1
CAS Number2663850-40-4
PubChem CID156571290
IUPAC Name9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
Molecular FormulaC23H26N8O2
Molecular Weight446.5
XLogP1.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity812
SMILES
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(=N3)N(C(=O)N4C)C56CC7CC(C5)CC(C7)(C6)O
InChI
InChI=1S/C23H26N8O2/c1-13-3-18-25-12-26-30(18)10-16(13)27-20-24-9-17-19(28-20)31(21(32)29(17)2)22-5-14-4-15(6-22)8-23(33,7-14)11-22/h3,9-10,12,14-15,33H,4-8,11H2,1-2H3,(H,24,27,28)
InChIKey
LUNNHYMBXZPWBL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-1
CAS: 2663850-40-4
CID: 156571290
Formula: C23H26N8O2
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass446.21787210
Monoisotopic Mass446.21787210
Topological Polar Surface Area112 Ų
Heavy Atom Count33
Formal Charge0
Complexity812
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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