2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide

• ChemBase ID: 312869
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c3c(c(=O)[nH]c1ccc(c2)NC(=O)CN(C)C)cccc3
• Canonical SMILES: CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C
• InChI: InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide
• Synonyms: PJ34

Database IDs

• CAS Number: 344458-15-7

CALCULATED PROPERTIES

• Acid pKa: 13.063909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20662212
• LogD (pH = 7.4): 1.6715535
• Log P: 1.868319
• Molar Refractivity: 88.9617 cm^3
• Polarizability: 33.663055 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PARP

Product Information

• Salt Data: HCl