2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-4H-chromen-8-yl]-8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}acetamide

• ChemBase ID: 313017
• Molecular Formular: C33H34N4O4S
• Molecular Mass: 582.71246
• Monoisotopic Mass: 582.23007659
• SMILES: c1ccc2c(c1c1c3c(c(cc1)NC(=O)CN1CCN(CC1)CC)c1c(s3)cccc1)oc(cc2=O)N1CCOCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
• InChI: InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
• InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-4H-chromen-8-yl]-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}acetamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxochromen-8-yl]-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}acetamide
• Synonyms: KU-0060648

Database IDs

• CAS Number: 881375-00-4

CALCULATED PROPERTIES

• Acid pKa: 12.57557
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3660178
• LogD (pH = 7.4): 4.1126194
• Log P: 4.7173786
• Molar Refractivity: 177.1692 cm^3
• Polarizability: 67.004555 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: DNA-PK

Product Information

• Salt Data: Free Base