N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl{[5-(1-methyl-1H-pyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-14-yl]amino}sulfonamide

• ChemBase ID: 312727
• Molecular Formular: C24H25N5O5S
• Molecular Mass: 495.5508
• Monoisotopic Mass: 495.15763993
• SMILES: c12c(c(=O)c3c(cc1)ccc(c3)NS(=O)(=O)N(C[C@H]1OCCOC1)C)cc(cn2)c1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1cnc2c(c1)c(=O)c1cc(ccc1cc2)NS(=O)(=O)N(C[C@@H]1COCCO1)C
• InChI: InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
• InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl{[5-(1-methyl-1H-pyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-14-yl]amino}sulfonamide
• IUPAC Traditional name: N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl{[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-14-yl]amino}sulfonamide
• Synonyms: MK-2461

Database IDs

• CAS Number: 917879-39-1

CALCULATED PROPERTIES

• Acid pKa: 10.523992
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0474672
• LogD (pH = 7.4): 1.0486878
• Log P: 1.0489962
• Molar Refractivity: 142.5054 cm^3
• Polarizability: 52.00706 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: c-Met, FGFR, PDGFR

Product Information

• Salt Data: Free Base