13-[(2,4-difluorophenyl)amino]-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 313081
• Molecular Formular: C24H21F2NO4
• Molecular Mass: 425.4246464
• Monoisotopic Mass: 425.1438646
• SMILES: c12c(C(=O)c3c(CC1)ccc(c3)OC[C@@H](CO)O)ccc(c2)Nc1c(cc(cc1)F)F
• Canonical SMILES: OC[C@H](COc1ccc2c(c1)C(=O)c1ccc(cc1CC2)Nc1ccc(cc1F)F)O
• InChI: InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
• InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-[(2,4-difluorophenyl)amino]-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC Traditional name: 13-[(2,4-difluorophenyl)amino]-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• Synonyms: Skepinone-L

Database IDs

• CAS Number: 1221485-83-1

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.242937
• LogD (pH = 7.4): 4.242937
• Log P: 4.242937
• Molar Refractivity: 112.5507 cm^3
• Polarizability: 42.315346 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: p38 MAPK

Product Information

• Salt Data: Free Base