N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide

• ChemBase ID: 313070
• Molecular Formular: C31H39N7O2
• Molecular Mass: 541.68706
• Monoisotopic Mass: 541.31652352
• SMILES: c12c(c(cc(c1)c1cc(ncc1)N1CCN(CC1)C)C(=O)NCc1c(cc([nH]c1=O)C)CCC)cnn2C(C)C
• Canonical SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccnc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
• InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]indazole-4-carboxamide
• Synonyms: GSK343

Database IDs

• CAS Number: 1346704-33-3

CALCULATED PROPERTIES

• Acid pKa: 11.633727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0013663
• LogD (pH = 7.4): 2.7943304
• Log P: 3.2316465
• Molar Refractivity: 173.422 cm^3
• Polarizability: 62.55337 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Histone Methyltransferase

Product Information

• Salt Data: Free Base