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ZL-2201 (free base)

CAT: 0804-HY-142471Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142471Size:1 Each
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Description
ZL-2201 free base is a potent DNA-PK inhibitor with an IC50 of 1 nM (WO2021104277A1, compound 5) [1].
CAS Number
2646592-18-7
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/zl-2201-free-base.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C)C2=CN=C(NC3=CN4C(C=C3C)=NC=N4)N=C2N1N5CC(O6)CCC6C5
Molecular Formula
C19H21N9O2
Molecular Weight
407.43
References & Citations
[1]Pyrimidoimidazole compounds used as dna-pk inhibitors. WO2021104277A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DNA-PK-IN-7
CAS Number2646592-18-7
PubChem CID156447749
IUPAC Name7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-8-one
Molecular FormulaC19H21N9O2
Molecular Weight407.4
XLogP1.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity670
SMILES
CC1=CC2=NC=NN2C=C1NC3=NC=C4C(=N3)N(C(=O)N4C)N5CC6CCC(C5)O6
InChI
InChI=1S/C19H21N9O2/c1-11-5-16-21-10-22-27(16)9-14(11)23-18-20-6-15-17(24-18)28(19(29)25(15)2)26-7-12-3-4-13(8-26)30-12/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H,20,23,24)
InChIKey
PXXQWMSFNNLRSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DNA-PK-IN-7
CAS: 2646592-18-7
CID: 156447749
Formula: C19H21N9O2
MW: 407.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass407.18182095
Monoisotopic Mass407.18182095
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity670
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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