Products for Research Use Only
RegisterLogin

JA2131

CAT: 0931-T73479-02Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T73479-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
6505-99-3
Target
Poly (ADP-ribose) Glycohydrolase (PARG), Others
Related Pathways
Cell Cycle/Checkpoint, Others
Bioactivity
JA2131, a small molecular inhibitor targeting Poly (ADP-ribose) Glycohydrolase (PARG), has an IC50 value of 0.4 μM, modulates DNA damage responses, induces replication fork stalling, and leads to cancer cell death.
Smiles
S=C1C2=C(N=C(SCCN3CCOCC3)N2)N(C)C(=O)N1C
Molecular Formula
C13H19N5O2S2
Molecular Weight
341.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CAS Number6505-99-3
PubChem CID4361023
IUPAC Name1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Molecular FormulaC13H19N5O2S2
Molecular Weight341.5
XLogP0.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity446
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCOCC3
InChI
InChI=1S/C13H19N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h3-8H2,1-2H3,(H,14,15)
InChIKey
XHNSOGDMSSHQFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CAS: 6505-99-3
CID: 4361023
Formula: C13H19N5O2S2
MW: 341.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.5
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass341.09801721
Monoisotopic Mass341.09801721
Topological Polar Surface Area122 Ų
Heavy Atom Count22
Formal Charge0
Complexity446
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

Alternative Products

CatalogName
BA4423-5JA2131

Popular Products