4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase ID: 154854
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: Cn1cnnc2c(=O)n(c(=O)nc12)C
• Canonical SMILES: O=c1nc2n(C)cnnc2c(=O)n1C
• InChI: InChI=1S/C7H7N5O2/c1-11-3-8-10-4-5(11)9-7(14)12(2)6(4)13/h3H,1-2H3
• InChIKey: NPCKGFVURBYUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-4H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC Traditional name: 4,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
• Synonyms: 1,6-Dimethyl-pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione; Toxoflavin; Xanthothricin; PKF118-310

Database IDs

• CAS Number: 84-82-2
• PubChem SID: 162248992
• PubChem CID: 71312008

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.98064256
• LogD (pH = 7.4): -0.9806425
• Log P: -0.9806425
• Molar Refractivity: 46.4097 cm^3
• Polarizability: 16.948042 Å^3
• Polar Surface Area: 77.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 28
• Safety Statements: 45-46
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C7H7N5O2

DETAILS

Sigma Aldrich - K4394

Biochem/physiol Actions
PKF118-310 is an antagonist of the Tcf4/b-catenin signaling. The compound disrupts the Tcf4/b-catenin complex and inhibits expression of Tcf4 responsive genes. PKF118-310 inhibits expression of survivin and induces apoptosis in HCC, colon tumor and lymphocytic leukemia cell lines.