2-({4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}methyl)-5-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 72898
• Molecular Formular: C22H19N7O
• Molecular Mass: 397.43256
• Monoisotopic Mass: 397.16510826
• SMILES: c1(n(c(=O)c2c(n1)cccc2C)c1c(cccc1)C)Cn1ncc2c1ncnc2N
• Canonical SMILES: Nc1ncnc2c1cnn2Cc1nc2cccc(c2c(=O)n1c1ccccc1C)C
• InChI: InChI=1S/C22H19N7O/c1-13-6-3-4-9-17(13)29-18(27-16-8-5-7-14(2)19(16)22(29)30)11-28-21-15(10-26-28)20(23)24-12-25-21/h3-10,12H,11H2,1-2H3,(H2,23,24,25)
• InChIKey: KQDBVHKNIYROHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}methyl)-5-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({4-aminopyrazolo[3,4-d]pyrimidin-1-yl}methyl)-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• Synonyms: PIK-293

Database IDs

• CAS Number: 900185-01-5
• PubChem SID: 162037818
• PubChem CID: 53245636

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9193957
• LogD (pH = 7.4): 2.9472365
• Log P: 3.012714
• Molar Refractivity: 128.5074 cm^3
• Polarizability: 42.71852 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2207

Research Area

• Description: Cancer

Biological Activity

• Description: PIK-293 is a PI3-K inhibitor for p110α, p110β, p110δ and p110γ with IC50 of 100 μM, 25 μM, 0.24 μM and 10 μM, respectively.
• Targets: p110α; p110β; p110δ; p110γ
• IC50: 100 μM; 25 μM; 0.24 μM; 10 μM ^[1]
• In Vitro: PIK-293 is a pyrazolopyrimidine analog of IC87114. PIK-293 is synthesized by replacing the adenine of IC87114 with the isosteric pyrazolopyrimidine. ^[1]

References

• References: [1] Knight ZA et al. Cell, 2006, 125(4), 733-747.

REFERENCES

• Knight ZA et al. Cell, 2006, 125(4), 733-747.