1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 159604
• Molecular Formular: C34H29N7O
• Molecular Mass: 551.64036
• Monoisotopic Mass: 551.24335858
• SMILES: c1c2c(cc3c1nc[nH]3)nc(c(n2)c1ccccc1)c1ccc(cc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)Cc1ccc(cc1)c1nc3cc4[nH]cnc4cc3nc1c1ccccc1)cccc2
• InChI: InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
• InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-{6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[(4-{7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]guinoxalin-7-yl)phenyl]methyl]4-piperidinyl]-2H-benzimidazol-2-one; Akti-1/2

Database IDs

• CAS Number: 612847-09-3
• PubChem SID: 162253739
• PubChem CID: 10196499

CALCULATED PROPERTIES

• Acid pKa: 11.815595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1390772
• LogD (pH = 7.4): 5.1161075
• Log P: 5.6199303
• Molar Refractivity: 163.0057 cm^3
• Polarizability: 67.3554 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 242-245°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A450300

Allosteric Akt (PKB) inhibitors used in synergistic combination therapy for the treatment of cancer.