ChemSpider 2D Image | I-BRD9 | C22H22F3N3O3S2

I-BRD9

  • Molecular FormulaC22H22F3N3O3S2
  • Average mass497.554 Da
  • Monoisotopic mass497.105469 Da
  • ChemSpider ID35033257

More details:






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

1714146-59-4 [RN]
I-BRD9
MFCD28952791
N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-(3-(trifluoromethyl)phenyl)-4,5-dihydrothieno[3,2-c]pyridine-2-carboximidamide
N'-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-[3-(trifluormethyl)phenyl]-4,5-dihydrothieno[3,2-c]pyridin-2-carboximidamid [German] [ACD/IUPAC Name]
N'-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-4,5-dihydrothieno[3,2-c]pyridine-2-carboximidamide [ACD/IUPAC Name]
N'-(1,1-Dioxydotétrahydro-2H-thiopyrane-4-yl)-5-éthyl-4-oxo-7-[3-(trifluorométhyl)phényl]-4,5-dihydrothiéno[3,2-c]pyridine-2-carboximidamide [French] [ACD/IUPAC Name]
Thieno[3,2-c]pyridine-2-carboximidamide, 5-ethyl-4,5-dihydro-4-oxo-N'-(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)-7-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
[1714146-59-4]
5-?ethyl-?4,?5-?dihydro-?4-?oxo-?N-?(tetrahydro-?1,?1-?dioxido-?2H-?thiopyran-?4-?yl)?-?7-?[3-?(trifluoromethyl)?phenyl]?-Thieno[3,?2-?c]?pyridine-?2-?carboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the I-BRD9 probe summary on the SGC website. Tocris Bioscience 5591
    • Bio Activity:

      BET bromodomain MedChem Express HY-18975
      Bromodomains Tocris Bioscience 5591
      Cell Biology Tocris Bioscience 5591
      Cell Cycle/DNA Damage; MedChem Express HY-18975
      Epigenetics Tocris Bioscience 5591
      I-BRD9 is the first selective cellular chemical probe for BRD9 (pIC50=7.3).;IC50 value: 7.3 (pIC50) [1];Target: BRD9;In vitro: I-BRD9 is a selective cell active chemical probe for bromodomain containing protein 9 inhibition. I-BRD9, the first selective cellular chemical probe for bromodomain-containing protein 9 (BRD9). I-BRD9 is identified through structure-based design, leading to greater than 700-fold selectivity over the BET family and 200-fold over the highly homologous bromodomain-containing protein 7 (BRD7). I-BRD9 is used to identify genes regulated by BRD9 in Kasumi-1 cells involved in oncology and immune response pathways and to the best of our knowledge, represents the first selective tool compound available to elucidate the cellular phenotype of BRD9 bromodomain inhibition. MedChem Express HY-18975
      Potent and selective BRD9 inhibitor Tocris Bioscience 5591
      Potent and selective BRD9 inhibitor (pIC50 = 7.3). Exhibits >70-fold selectivity for BRD9 over a panel of 34 other bromodomains and >700-fold selectivity over the BET family. Downregulates CLEC1, DUSP 6, FES and SAMSN1 genes in Kasumi-1 cells. Tocris Bioscience 5591
      Potent and selective BRD9 inhibitor (pIC50 = 7.3). Exhibits >70-fold selectivity for BRD9 over a panel of 34 other bromodomains and >700-fold selectivity over the BET family. Downregulates CLEC1, DUSP6, FES and SAMSN1 genes in Kasumi-1 cells. Tocris Bioscience 5591

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 721.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.9±35.7 °C
Index of Refraction: 1.655
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 57.92
ACD/KOC (pH 5.5): 631.15
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.46
ACD/KOC (pH 7.4): 647.98
Polar Surface Area: 129 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 329.9±7.0 cm3

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