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DNA-PK-IN-2

CAT: 0804-HY-142944Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142944Size:1 Each
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Description
DNA-PK-IN-2 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-2 has the potential for the research of cancer diseases (extracted from patent WO2021136462A1, compound 1) [1].
CAS Number
2665720-22-7
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-2.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C)C2=CN=C(NC3=CC4=C(C=C3C)OCC4)N=C2N1C5CCOCC5
Molecular Formula
C20H23N5O3
Molecular Weight
381.43
References & Citations
[1]Yonggang Wei, et al. Furan derivatives and their applications in medicine. Patent WO2021136462A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DNA-PK-IN-2
CAS Number2665720-22-7
PubChem CID156572578
IUPAC Name7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)purin-8-one
Molecular FormulaC20H23N5O3
Molecular Weight381.4
XLogP2.2
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity586
SMILES
CC1=CC2=C(CCO2)C=C1NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCOCC5
InChI
InChI=1S/C20H23N5O3/c1-12-9-17-13(3-8-28-17)10-15(12)22-19-21-11-16-18(23-19)25(20(26)24(16)2)14-4-6-27-7-5-14/h9-11,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKey
YNVBHLOVVXSCCU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-2
CAS: 2665720-22-7
CID: 156572578
Formula: C20H23N5O3
MW: 381.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass381.18008961
Monoisotopic Mass381.18008961
Topological Polar Surface Area79.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity586
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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