WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 408063
Description: I-BET469 is a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose.
MedKoo Cat#: 408063
Chemical Formula: C23H30N4O4
Exact Mass: 426.2267
Molecular Weight: 426.517
Elemental Analysis: C, 64.77; H, 7.09; N, 13.14; O, 15.00
I-BET469 is not in stock, may be available through custom synthesis. For cost-effective reason, minimum 1 gram order is requested. The product will be characterized by NMR, HPLC and MS analysis. Purity (HPLC) is usually >98%. CoA, QC data, MSDS will be provided when product is successfully made. The estimated lead time is 2-3 months. Please send email to email@example.com to inquire quote.
Synonym: I-BET469; I-BET469; I-BET469;
IUPAC/Chemical Name: 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
InChi Key: DDSHVVXWYKDTTQ-UHFFFAOYSA-N
InChi Code: InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3
SMILES Code: COCC(COC)N1C(C(C=C2C)=CN(C)C2=O)=NC3=CC(N4CCOCC4)=CC=C31
The following data is based on the product molecular weight 426.517 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
|Concentration / Solvent Volume / Mass||1 mg||5 mg||10 mg|
|1 mM||1.15 mL||5.76 mL||11.51 mL|
|5 mM||0.23 mL||1.15 mL||2.3 mL|
|10 mM||0.12 mL||0.58 mL||1.15 mL|
|50 mM||0.02 mL||0.12 mL||0.23 mL|
1: Wellaway CR, Amans D, Bamborough P, Barnett H, Bit RA, Brown JA, Carlson NR,
Chung CW, Cooper AWJ, Craggs PD, Davis RP, Dean TW, Evans JP, Gordon L, Harada
IL, Hirst DJ, Humphreys PG, Jones KL, Lewis AJ, Lindon MJ, Lugo D, Mahmood M,
McCleary S, Medeiros P, Mitchell DJ, O'Sullivan M, Le Gall A, Patel VK, Patten C,
Poole DL, Shah RR, Smith JE, Stafford KAJ, Thomas PJ, Vimal M, Wall ID, Watson
RJ, Wellaway N, Yao G, Prinjha RK. Discovery of a Bromodomain and Extraterminal
Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded
Library Technology and Fragment Screening. J Med Chem. 2020 Jan 6. doi:
10.1021/acs.jmedchem.9b01670. [Epub ahead of print] PubMed PMID: 31904959.
The bromodomain and extraterminal (BET) family of bromodomain-containing proteins are important regulators of the epigenome through their ability to recognize N-acetyl lysine (KAc) post-translational modifications on histone tails. These interactions have been implicated in various disease states and, consequently, disruption of BET-KAc binding has emerged as an attractive therapeutic strategy with a number of small molecule inhibitors now under investigation in the clinic. However, until the utility of these advanced candidates is fully assessed by these trials, there remains scope for the discovery of inhibitors from new chemotypes with alternative physicochemical, pharmacokinetic, and pharmacodynamic profile