N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

• ChemBase ID: 313129
• Molecular Formular: C30H27N5O
• Molecular Mass: 473.56828
• Monoisotopic Mass: 473.22156051
• SMILES: c1ccc2c(c1)nc(nc2c1ccccc1)Nc1ccc(cc1)C(=O)Nc1c(ccc(c1)CNC)C
• Canonical SMILES: CNCc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C
• InChI: InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
• InChIKey: KLRRGBHZCJLIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide
• IUPAC Traditional name: N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide
• Synonyms: XL139; BMS-833923 (XL139)

Database IDs

• CAS Number: 1059734-66-5

CALCULATED PROPERTIES

• Acid pKa: 12.474694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6028152
• LogD (pH = 7.4): 4.849145
• Log P: 6.740505
• Molar Refractivity: 145.8196 cm^3
• Polarizability: 57.45393 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Hedgehog; Smoothened

Product Information

• Salt Data: Free Base