N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

• ChemBase ID: 313130
• Molecular Formular: C34H44N4O4
• Molecular Mass: 572.73756
• Monoisotopic Mass: 572.33625591
• SMILES: C1CC(CCO1)N(CC)c1c(c(cc(c1)c1ccc(cc1)CN1CCOCC1)C(=O)NCc1c(=O)[nH]c(cc1C)C)C
• Canonical SMILES: CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)CN1CCOCC1)C1CCOCC1
• InChI: InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
• InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• IUPAC Traditional name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• Synonyms: E7438; EPZ-6438 (E7438)

Database IDs

• CAS Number: 1403254-99-8

CALCULATED PROPERTIES

• Acid pKa: 11.635873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5846069
• LogD (pH = 7.4): 3.2081835
• Log P: 3.4527955
• Molar Refractivity: 171.4973 cm^3
• Polarizability: 65.29284 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histone Methyltransferase

Product Information

• Salt Data: Free Base