ChemSpider 2D Image | (1S,2S)-N~1~,N~1~-Dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-1,2-propanediamine | C21H24N6


  • Molecular FormulaC21H24N6
  • Average mass360.456 Da
  • Monoisotopic mass360.206238 Da
  • ChemSpider ID58828734
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-N1,N1-Diméthyl-N2-(3-méthyl[1,2,4]triazolo[3,4-a]phtalazin-6-yl)-1-phényl-1,2-propanediamine [French] [ACD/IUPAC Name]
(1S,2S)-N1,N1-Dimethyl-N2-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-1,2-propandiamin [German] [ACD/IUPAC Name]
(1S,2S)-N1,N1-Dimethyl-N2-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-1,2-propanediamine [ACD/IUPAC Name]
1,2-Propanediamine, N1,N1-dimethyl-N2-(3-methyl-1,2,4-triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-, (1S,2S)- [ACD/Index Name]
2079885-05-3 [RN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Bromodomains Tocris Bioscience 6251
      Epigenetics Tocris Bioscience 6251
      High affinity and selective cell-permeable p300/CBP-associated factor (PCAF) inhibitor (Ki = 47 nM). Exhibits no significant activity against a panel of 48 other bromodomains except GCN5 (Kd = 600 nM). Exhibits >4500-fold selectivity for PCAF over BRD4. Also exhibits metabolic stability in mouse and human liver microsomes and no observable cytotoxicity in peripheral blood mononuclear cells (PBMC). Tocris Bioscience 6251
      High affinity and selective PCAF bromodomain inhibitor Tocris Bioscience 6251

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 16.26
ACD/KOC (pH 7.4): 161.77
Polar Surface Area: 58 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 293.4±7.0 cm3

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