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Anticancer agent 188

CAT: 0931-T85674-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T85674-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1207377-56-7
Target
Reactive Oxygen Species, DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Metabolism, Immunology/Inflammation, NF-κB
Bioactivity
Compound D43 (Anticancer agent 188) inhibits DNA synthesis in TNBC cells, causing cell cycle arrest at the G2/M phase. It exhibits anticancer properties by inducing ROS-mediated apoptosis and DNA damage [1].
Smiles
O=C1N=C2C(=NC(=NN2C)C3=CC=CC=C3F)C(=O)N1C
Molecular Formula
C13H10FN5O2
Molecular Weight
287.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 188
CAS Number1207377-56-7
PubChem CID67307380
IUPAC Name3-(2-fluorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Molecular FormulaC13H10FN5O2
Molecular Weight287.25
XLogP1.1
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity597
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3F)C
InChI
InChI=1S/C13H10FN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-5-3-4-6-8(7)14/h3-6H,1-2H3
InChIKey
IXBZXPNSKYJPBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 188
CAS: 1207377-56-7
CID: 67307380
Formula: C13H10FN5O2
MW: 287.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight287.25
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass287.08185274
Monoisotopic Mass287.08185274
Topological Polar Surface Area77.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity597
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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