3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 312741
• Molecular Formular: C25H22N6O2
• Molecular Mass: 438.48118
• Monoisotopic Mass: 438.18042397
• SMILES: N1C(=O)C(=C(C1=O)c1nc(nc2c1cccc2)N1CCN(CC1)C)c1c[nH]c2c1cccc2
• Canonical SMILES: CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
• InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: sotrastaurin
• Synonyms: Sotrastaurin (AEB071)

Database IDs

• CAS Number: 425637-18-9

CALCULATED PROPERTIES

• Acid pKa: 9.655961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3709388
• LogD (pH = 7.4): 2.9647846
• Log P: 3.270651
• Molar Refractivity: 126.1373 cm^3
• Polarizability: 49.830223 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PKC

Product Information

• Salt Data: Free Base