ChemSpider 2D Image | (R)-PFI-2 | C23H25F4N3O3S

(R)-PFI-2

  • Molecular FormulaC23H25F4N3O3S
  • Average mass499.522 Da
  • Monoisotopic mass499.155273 Da
  • ChemSpider ID32813332

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(R)-PFI-2
1627676-59-8 [RN]
6-Isoquinolinesulfonamide, 8-fluoro-1,2,3,4-tetrahydro-N-[(1R)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]- [ACD/Index Name]
8-Fluor-N-{(2R)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluormethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isochinolinsulfonamid [German] [ACD/IUPAC Name]
8-fluoro-N-[(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
8-Fluoro-N-{(2R)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluorométhyl)phényl]-2-propanyl}-1,2,3,4-tétrahydro-6-isoquinoléinesulfonamide [French] [ACD/IUPAC Name]
8-Fluoro-N-{(2R)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isoquinolinesulfonamide [ACD/IUPAC Name]
(R)-PFI-2
(R)-8-Fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
[1627676-59-8] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-18627
      Cell Cycle/DNA Damage; MedChem Express HY-18627
      HMTase MedChem Express HY-18627
      PFI-2 is a a first-in-class, potent, highly selective, and cell-active inhibitor of the methyltransferase activity of SETD7 with IC50 of 2 nM, 500 fold active than (S)-PFI-2.; IC50 value: 2 nM [1]; Target: SETD7; (R)-PFI-2 is highly selective (>1,000-fold) for SETD7, over a panel of 18 other human protein methyltransferases and DNMT1, and was shown to be inactive against 134 additional ion channel, GPCR, and enzyme targets (<35% inhibition at 10 ?M). MedChem Express HY-18627

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 642.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.5±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.51
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 32.99
ACD/KOC (pH 7.4): 233.32
Polar Surface Area: 87 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 364.2±3.0 cm3

Click to predict properties on the Chemicalize site


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