8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H,3H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

• ChemBase ID: 174666
• Molecular Formular: C25H21N5O
• Molecular Mass: 407.46714
• Monoisotopic Mass: 407.17461032
• SMILES: c12n(ccc3c1cc(c(n3)c1ccc(cc1)C1(CCC1)N)c1ccccc1)c(=O)[nH]n2
• Canonical SMILES: O=c1[nH]nc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1(N)CCC1)c1ccccc1
• InChI: InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)
• InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H,3H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one
• IUPAC Traditional name: 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one
• Synonyms: 8-[4-(1-Aminocyclobutyl)phenyl]-9-phenyl-1,2,4-triazolo[3,4-f][1,6]naphthyridin-3(2H)-one Hydrochloride; MK-2206 Dihydrochloride

Database IDs

• CAS Number: 1032350-13-2
• PubChem SID: 164230576
• PubChem CID: 24964624

CALCULATED PROPERTIES

• Acid pKa: 9.419391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4456975
• LogD (pH = 7.4): 2.2164652
• Log P: 3.8779166
• Molar Refractivity: 119.6071 cm^3
• Polarizability: 48.37406 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M425025

AZD 6244 and MK 2206 are targeted small-molecule drugs that inhibit MEK and AKT responses. The combination of AZD6244 and MK2206 has a significant synergistic effect on tumor growth in vitro and in vivo and leads to increased survival rates in mice bearin

REFERENCES

• Yeh, T., et al.: Clin. Cancer Res., 13, 1576 (2007)
• Meng, J., et al.: Cancer Biol. Ther., 8, 2073 (2007)