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KL-50

CAT: 0931-T200136-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T200136-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1161826-19-2
Target
DNA/RNA Synthesis, Others
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Others
Bioactivity
KL-50, a selective toxin, effectively targets tumors deficient in the DNA repair protein O6-methylguanine-DNA-methyltransferase (MGMT), which corrects O6-alkylguanine lesions. This compound induces both DNA damage response pathways and cell cycle arrest in MGMT-deficient cells, regardless of mismatch repair (MMR) status. KL-50 shows promise in the study of brain tumors lacking MGMT.
Smiles
O=C(N)C=1N=CN2C(=O)N(N=NC12)CCF
Molecular Formula
C7H7FN6O2
Molecular Weight
226.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(2-Fluoroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CAS Number1161826-19-2
PubChem CID44128812
IUPAC Name3-(2-fluoroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Molecular FormulaC7H7FN6O2
Molecular Weight226.17
XLogP-0.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity348
SMILES
C1=NC(=C2N1C(=O)N(N=N2)CCF)C(=O)N
InChI
InChI=1S/C7H7FN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
InChIKey
RXJOSBAVDXNQEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-Fluoroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CAS: 1161826-19-2
CID: 44128812
Formula: C7H7FN6O2
MW: 226.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.17
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass226.06145165
Monoisotopic Mass226.06145165
Topological Polar Surface Area106 Ų
Heavy Atom Count16
Formal Charge0
Complexity348
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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