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Compound 401

CAT: 0804-HY-19341-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19341-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Compound 401 is a synthetic inhibitor of DNA-PK (IC50 = 0.28 μM) that also targets mTOR but not PI3K in vitro.
CAS Number
168425-64-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
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/Compound-401.html
Purity
99.97
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
O=C1C=C(N2CCOCC2)N=C3N1C=CC4=C3C=CC=C4
Molecular Formula
C16H15N3O2
Molecular Weight
281.31
Precautions
H302, H315, H319, H335
References & Citations
[1]Ballou LM, et al. Inhibition of mammalian target of rapamycin signaling by 2- (morpholin-1-yl) pyrimido[2,1-alpha]isoquinolin-4-one. J Biol Chem. 2007 Aug 17;282 (33) :24463-70.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Morpholin-4-ylpyrimido(2,1-A)isoquinolin-4-one
CAS Number168425-64-7
PubChem CID10039361
IUPAC Name2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
Molecular FormulaC16H15N3O2
Molecular Weight281.31
XLogP1.2
Topological Polar Surface Area45.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity532
SMILES
C1COCCN1C2=CC(=O)N3C=CC4=CC=CC=C4C3=N2
InChI
InChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
InChIKey
BVRDQVRQVGRNHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Morpholin-4-ylpyrimido(2,1-A)isoquinolin-4-one
CAS: 168425-64-7
CID: 10039361
Formula: C16H15N3O2
MW: 281.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.31
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass281.116426730
Monoisotopic Mass281.116426730
Topological Polar Surface Area45.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity532
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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