3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine

• ChemBase ID: 313166
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: n1cc(nc(c1N)c1cc(no1)c1ccc(cc1)CNC)c1ccc(cc1)S(=O)(=O)C(C)C
• Canonical SMILES: CNCc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
• InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine
• IUPAC Traditional name: 3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine
• Synonyms: VE-822

Database IDs

• CAS Number: 1232416-25-9

CALCULATED PROPERTIES

• Acid pKa: 18.331245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.01046804
• LogD (pH = 7.4): 1.0784992
• Log P: 3.163625
• Molar Refractivity: 128.6232 cm^3
• Polarizability: 53.436993 Å^3
• Polar Surface Area: 124.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ATM; ATR

Product Information

• Salt Data: Free Base