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MedKoo Cat#: 407822 | Name: MDK3597
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Description:

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

MDK3597, is a potent BET bromodomain inhibitor. MDK3597 has CAS#1505453-59-7. The last 4 digits are used for its name for the convenience of communication. BET inhibitors were initially shown to have efficacy in hematologic malignancies. The bromodomain and extraterminal (BET) family proteins associate with transcriptional activation through interaction with acetylated chromatin, therefore playing a key role as epigenetic regulators. BET proteins serve to regulate the expression of importance oncogenes, including those involved in apoptosis as well as cell cycle progression.

Chemical Structure

MDK3597
MDK3597
CAS#1505453-59-7

Theoretical Analysis

MedKoo Cat#: 407822

Name: MDK3597

CAS#: 1505453-59-7

Chemical Formula: C24H20ClN5O2

Exact Mass: 445.1300

Molecular Weight: 445.91

Elemental Analysis: C, 64.65; H, 4.52; Cl, 7.95; N, 15.71; O, 7.18

Price and Availability

Size Price Availability Quantity
1g USD 3,650.00 4 Weeks
2g USD 5,750.00 4 Weeks
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Related CAS #
No Data
Synonym
MDK3597; MDK-3597; MDK 3597; BET bromodomain inhibitor.
IUPAC/Chemical Name
(S)-2-(6-(4-chlorophenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide
InChi Key
QFLGNZXBWIQDLQ-FQEVSTJZSA-N
InChi Code
InChI=1S/C24H20ClN5O2/c1-13-22-18-8-5-15(16-11-27-30(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)28-20(10-21(26)31)24(22)32-29-13/h3-9,11-12,20H,10H2,1-2H3,(H2,26,31)/t20-/m0/s1
SMILES Code
O=C(N)C[C@H]1C(ON=C2C)=C2C3=CC=C(C4=CN(C)N=C4)C=C3C(C5=CC=C(Cl)C=C5)=N1
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
>2 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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 445.91 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
1: Jung M, Gelato KA, Fernández-Montalván A, Siegel S, Haendler B. Targeting BET bromodomains for cancer treatment. Epigenomics. 2015;7(3):487-501. doi: 10.2217/epi.14.91. Review. PubMed PMID: 26077433. 2: Fu LL, Tian M, Li X, Li JJ, Huang J, Ouyang L, Zhang Y, Liu B. Inhibition of BET bromodomains as a therapeutic strategy for cancer drug discovery. Oncotarget. 2015 Mar 20;6(8):5501-16. Review. PubMed PMID: 25849938; PubMed Central PMCID: PMC4467383. 3: Garnier JM, Sharp PP, Burns CJ. BET bromodomain inhibitors: a patent review. Expert Opin Ther Pat. 2014 Feb;24(2):185-99. doi: 10.1517/13543776.2014.859244. Epub 2013 Nov 22. Review. PubMed PMID: 24261714. 4: Lochrin SE, Price DK, Figg WD. BET bromodomain inhibitors--a novel epigenetic approach in castration-resistant prostate cancer. Cancer Biol Ther. 2014;15(12):1583-5. doi: 10.4161/15384047.2014.962297. Review. PubMed PMID: 25535892; PubMed Central PMCID: PMC4622075. 5: Chaidos A, Caputo V, Karadimitris A. Inhibition of bromodomain and extra-terminal proteins (BET) as a potential therapeutic approach in haematological malignancies: emerging preclinical and clinical evidence. Ther Adv Hematol. 2015 Jun;6(3):128-41. doi: 10.1177/2040620715576662. Review. PubMed PMID: 26137204; PubMed Central PMCID: PMC4480520. 6: Basheer F, Huntly BJ. BET bromodomain inhibitors in leukemia. Exp Hematol. 2015 Aug;43(8):718-31. doi: 10.1016/j.exphem.2015.06.004. Epub 2015 Jul 9. Review. PubMed PMID: 26163798. 7: Theodoulou NH, Tomkinson NC, Prinjha RK, Humphreys PG. Progress in the Development of non-BET Bromodomain Chemical Probes. ChemMedChem. 2016 Mar 4;11(5):477-87. doi: 10.1002/cmdc.201500540. Epub 2016 Jan 8. Review. PubMed PMID: 26749027. 8: Noguchi-Yachide T. BET Bromodomain as a Target of Epigenetic Therapy. Chem Pharm Bull (Tokyo). 2016;64(6):540-7. doi: 10.1248/cpb.c16-00225. Review. PubMed PMID: 27250788. 9: Gallenkamp D, Gelato KA, Haendler B, Weinmann H. Bromodomains and their pharmacological inhibitors. ChemMedChem. 2014 Mar;9(3):438-64. doi: 10.1002/cmdc.201300434. Epub 2014 Feb 4. Review. PubMed PMID: 24497428. 10: Ferri E, Petosa C, McKenna CE. Bromodomains: Structure, function and pharmacology of inhibition. Biochem Pharmacol. 2016 Apr 15;106:1-18. doi: 10.1016/j.bcp.2015.12.005. Epub 2015 Dec 18. Review. PubMed PMID: 26707800. 11: Sahai V, Redig AJ, Collier KA, Eckerdt FD, Munshi HG. Targeting BET bromodomain proteins in solid tumors. Oncotarget. 2016 Aug 16;7(33):53997-54009. doi: 10.18632/oncotarget.9804. Review. PubMed PMID: 27283767; PubMed Central PMCID: PMC5288238. 12: Taniguchi Y. The Bromodomain and Extra-Terminal Domain (BET) Family: Functional Anatomy of BET Paralogous Proteins. Int J Mol Sci. 2016 Nov 7;17(11). pii: E1849. Review. PubMed PMID: 27827996; PubMed Central PMCID: PMC5133849. 13: Padmanabhan B, Mathur S, Manjula R, Tripathi S. Bromodomain and extra-terminal (BET) family proteins: New therapeutic targets in major diseases. J Biosci. 2016 Jun;41(2):295-311. Review. PubMed PMID: 27240990. 14: Filippakopoulos P, Knapp S. Targeting bromodomains: epigenetic readers of lysine acetylation. Nat Rev Drug Discov. 2014 May;13(5):337-56. doi: 10.1038/nrd4286. Epub 2014 Apr 22. Review. PubMed PMID: 24751816. 15: Wadhwa E, Nicolaides T. Bromodomain Inhibitor Review: Bromodomain and Extra-terminal Family Protein Inhibitors as a Potential New Therapy in Central Nervous System Tumors. Cureus. 2016 May 21;8(5):e620. doi: 10.7759/cureus.620. Review. PubMed PMID: 27382528; PubMed Central PMCID: PMC4917374. 16: Berkovits BD, Wolgemuth DJ. The role of the double bromodomain-containing BET genes during mammalian spermatogenesis. Curr Top Dev Biol. 2013;102:293-326. doi: 10.1016/B978-0-12-416024-8.00011-8. Review. PubMed PMID: 23287038; PubMed Central PMCID: PMC3918955. 17: Brand M, Measures AR, Wilson BG, Cortopassi WA, Alexander R, Höss M, Hewings DS, Rooney TP, Paton RS, Conway SJ. Small molecule inhibitors of bromodomain-acetyl-lysine interactions. ACS Chem Biol. 2015 Jan 16;10(1):22-39. doi: 10.1021/cb500996u. Review. Erratum in: ACS Chem Biol. 2016 Apr 15;11(4):1148. Measures, Angelina M [corrected to Measures, Angelina R]. PubMed PMID: 25549280. 18: French CA. Small-Molecule Targeting of BET Proteins in Cancer. Adv Cancer Res. 2016;131:21-58. doi: 10.1016/bs.acr.2016.04.001. Epub 2016 May 31. Review. PubMed PMID: 27451123. 19: Ghoshal A, Yugandhar D, Srivastava AK. BET inhibitors in cancer therapeutics: a patent review. Expert Opin Ther Pat. 2016;26(4):505-22. doi: 10.1517/13543776.2016.1159299. Epub 2016 Mar 15. Review. PubMed PMID: 26924192. 20: Andrieu G, Belkina AC, Denis GV. Clinical trials for BET inhibitors run ahead of the science. Drug Discov Today Technol. 2016 Mar;19:45-50. doi: 10.1016/j.ddtec.2016.06.004. Epub 2016 Jul 21. Review. PubMed PMID: 27769357; PubMed Central PMCID: PMC5116321.