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ATM Inhibitor-9

CAT: 0804-HY-155091Size: 1 EachDry Ice: NoHazardous: No
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Description
ATM Inhibitor-9 (Compd 7a) is a potent ATM inhibitor with IC505 nM for ATM kinase, useful in cancer research[1].
CAS Number
2951007-81-9
UNSPSC
12352005
Target
ATM/ATR
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/atm-inhibitor-9.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC2=CC(C3=CC=C(N=C3)OCCCN(C)C)=CC=C2N=C1)NC4CCCCC4
Molecular Formula
C25H32N6O2
Molecular Weight
448.56
References & Citations
[1]Dexin Deng, et al. Discovery and Evaluation of 3-Quinoxalin Urea Derivatives as Potent, Selective, and Orally Available ATM Inhibitors Combined with Chemotherapy for the Treatment of Cancer via Goal-Oriented Molecule Generation and Virtual Screening. J Med Chem. 2023 Jul 27;66 (14) :9495-9518.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ATM Inhibitor-9
CAS Number2951007-81-9
PubChem CID168510305
IUPAC Name1-cyclohexyl-3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinoxalin-2-yl]urea
Molecular FormulaC25H32N6O2
Molecular Weight448.6
XLogP3.6
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity599
SMILES
CN(C)CCCOC1=NC=C(C=C1)C2=CC3=NC(=CN=C3C=C2)NC(=O)NC4CCCCC4
InChI
InChI=1S/C25H32N6O2/c1-31(2)13-6-14-33-24-12-10-19(16-27-24)18-9-11-21-22(15-18)29-23(17-26-21)30-25(32)28-20-7-4-3-5-8-20/h9-12,15-17,20H,3-8,13-14H2,1-2H3,(H2,28,29,30,32)
InChIKey
PEGCDTKIRKSHBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ATM Inhibitor-9
CAS: 2951007-81-9
CID: 168510305
Formula: C25H32N6O2
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass448.25867428
Monoisotopic Mass448.25867428
Topological Polar Surface Area92.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity599
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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