11-benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetraazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-8-one

• ChemBase ID: 313058
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1cccc(c1)CN1CCc2c(C1)c(=O)n1c(=NCC1)n2Cc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1Cn1c2CCN(Cc2c(=O)n2c1=NCC2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-22-11-13-26(15-19-8-3-2-4-9-19)17-21(22)23(29)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
• InChIKey: RSAQARAFWMUYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetraazatricyclo[7.4.0.0^3,^7]trideca-1(9),3-dien-8-one
• IUPAC Traditional name: 11-benzyl-2-[(2-methylphenyl)methyl]-2,4,7,11-tetraazatricyclo[7.4.0.0^3,^7]trideca-1(9),3-dien-8-one
• Synonyms: TRAIL-inducing Compound 10; TIC10

Database IDs

• CAS Number: 41276-02-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19206245
• LogD (pH = 7.4): 1.8993171
• Log P: 3.0540335
• Molar Refractivity: 117.2374 cm^3
• Polarizability: 44.12312 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Akt

Product Information

• Salt Data: Free Base