I-BRD9 Chemical Properties

Boiling point:

683.9±65.0 °C(Predicted)

Density 

1.50±0.1 g/cm3(Predicted)

storage temp. 

Store at -20°C

solubility 

Soluble in DMSO

form 

crystalline solid

pka

9.35±0.40(Predicted)

color 

White to off-white

InChI

1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)

InChIKey

WRUWGLUCNBMGPS-UHFFFAOYSA-N

SMILES

C1(=O)N(CC)C=C(C2=CC=CC(C(F)(F)F)=C2)C2SC(C(NC3CCS(=O)(=O)CC3)=N)=CC1=2

Safety Information

WGK Germany 

WGK 3

Storage Class

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects

Hazard Classifications

Acute Tox. 3 Oral

I-BRD9 Usage And Synthesis

Description

I-BRD9 is a selective cellular chemical probe for bromodomain-containing protein 9 (BRD9). I-BRD9 has a pIC50 value of 7.3 for BRD9 inhibitor, with greater than 700-fold selectivity over the BET family and 200-fold over the highly homologous bromodomain-containing protein 7 (BRD7). I-BRD9 is also shows a greater than 70-fold selectivity against a panel of 34 bromodomains. I-BRD9 downregulates CLEC1, DUSP6, FES and SAMSN1 genes in Kasumi-1 cells.

Uses

I-BRD9 is a bromodomain-containing protein 9 (BRD9) inhibitor which belong to class of (BET) inhibitors that have shown potent anti-inflammatory and anticancer properties.

Biological Activity

pic50: 7.3i-brd9 is a brd9 inhibitor.brd9 is identified as a bromodomain containing protein forming a small sub-branch of the bromodomain family tree. human brd9 has a single bromodomain and contains five isoforms which are produced by alternative splicing.

in vitro

in previous study, the i-brd9 development was driven by iterative medicinal chemistry, using structure based design to result in nanomolar potency at brd9, over 700-fold selectivity against the bet family as well as more than 70-fold to a panel of 34 bromodomains. in kasumi-1 cells, i-brd9 could downregulate dusp6, clec1, samsn1 and fes genes. moreover, i-brd9 was used to expore genes regulated by brd9 in kasumi-1 cells involved in immune response and oncology pathways. in addition, when brd4 was used as a representative member of the bet family for initial selectivity screening, i-brd9 was found to have a pic50 of 5.3 against this protein. i-brd9 thus represented the first available selective tool compound to investigate the cellular phenotype of the inhibition of brd9 bromodomain [1].

storage

Store at -20°C

References

[1] theodoulou nh et al. discovery of i-brd9, a selective cell active chemical probe for bromodomain containing protein 9 inhibition. j med chem. 2016 feb 25;59(4):1425-39.