I-BET469

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 408063

CAS#: 2003197-53-1

Description: I-BET469 is a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose.


Chemical Structure

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I-BET469
CAS# 2003197-53-1

Theoretical Analysis

MedKoo Cat#: 408063
Name: I-BET469
CAS#: 2003197-53-1
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

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

Request quote for custom synthesis

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

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Preparing Stock Solutions

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.

Recalculate based on batch purity %
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

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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.



Additional Information

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