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DNA-PK-IN-15

CAT: 0931-T201160-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T201160-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2663852-17-1
Target
DNA-PK
Related Pathways
PI3K/Akt/mTOR signaling, DNA Damage/DNA Repair
Bioactivity
DNA-PK-IN-15 (compound 6) acts as an inhibitor of DNA-PK, exhibiting an IC50 value of 0.08 nM.
Smiles
N#CC12CC3CC(C1)CC(N4C(=O)NC5=CN=C(N=C54)NC6=CN7N=CN=C7C=C6C)(C3)C2
Molecular Formula
C23H23N9O
Molecular Weight
441.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(2-((7-Methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-8-oxo-7,8-dihydro-9H-purin-9-yl)adamantane-1-carbonitrile
CAS Number2663852-17-1
PubChem CID156571191
IUPAC Name3-[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxo-7H-purin-9-yl]adamantane-1-carbonitrile
Molecular FormulaC23H23N9O
Molecular Weight441.5
XLogP2
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity872
SMILES
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(=N3)N(C(=O)N4)C56CC7CC(C5)CC(C7)(C6)C#N
InChI
InChI=1S/C23H23N9O/c1-13-2-18-26-12-27-31(18)9-17(13)28-20-25-8-16-19(30-20)32(21(33)29-16)23-6-14-3-15(7-23)5-22(4-14,10-23)11-24/h2,8-9,12,14-15H,3-7,10H2,1H3,(H,29,33)(H,25,28,30)
InChIKey
LLVSOPNJCANJGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-((7-Methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino)-8-oxo-7,8-dihydro-9H-purin-9-yl)adamantane-1-carbonitrile
CAS: 2663852-17-1
CID: 156571191
Formula: C23H23N9O
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass441.20255639
Monoisotopic Mass441.20255639
Topological Polar Surface Area124 Ų
Heavy Atom Count33
Formal Charge0
Complexity872
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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