4-methylbenzene-1-sulfonic acid; N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]prop-2-enamide

• ChemBase ID: 312723
• Molecular Formular: C31H26ClFN4O5S
• Molecular Mass: 621.0783432
• Monoisotopic Mass: 620.12964685
• SMILES: C(=O)(C=C)Nc1cc2c(ncnc2cc1)Nc1cc(c(cc1)OCc1cc(ccc1)F)Cl.c1cc(ccc1S(=O)(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
• InChI: InChI=1S/C24H18ClFN4O2.C7H8O3S/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30);2-5H,1H3,(H,8,9,10)
• InChIKey: ZMUKJEHWLJBODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]prop-2-enamide
• IUPAC Traditional name: N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]prop-2-enamide; toluenesulfonic acid
• Synonyms: AST-1306

Database IDs

• CAS Number: 1050500-29-2

CALCULATED PROPERTIES

• Acid pKa: 14.43711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.754416
• LogD (pH = 7.4): 5.766837
• Log P: 5.766998
• Molar Refractivity: 123.2079 cm^3
• Polarizability: 46.89997 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Mesylate