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MedKoo Cat#: 206734 | Name: Darbufelone mesylate

Description:

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

Darbufelone, also known as CI-1004; PD-136095-0073, is COX-2 inhibitor potentially for the treatment of rheumatoid arthritis. Darbufelone also induces growth inhibition of lung cancer cells both in vitro and in vivo.

Chemical Structure

Darbufelone mesylate
Darbufelone mesylate
CAS#139340-56-0 (mesylate)

Theoretical Analysis

MedKoo Cat#: 206734

Name: Darbufelone mesylate

CAS#: 139340-56-0 (mesylate)

Chemical Formula: C19H28N2O5S2

Exact Mass:

Molecular Weight: 428.57

Elemental Analysis: C, 53.25; H, 6.59; N, 6.54; O, 18.67; S, 14.96

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
Bulk Inquiry
Related CAS #
139226-28-1 (free base) 139340-56-0 (mesylate)
Synonym
Darbufelone mesylate; CI-1004; CI 1004; CI1004; PD-136095-0073.
IUPAC/Chemical Name
(Z)-2-amino-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)thiazol-4(5H)-one mesylate
InChi Key
BAZGFSKJAVQJJI-CHHCPSLASA-N
InChi Code
InChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;
SMILES Code
CS(=O)(O)=O.O=C1N=C(N)S/C1=C\C2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2
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, not in water
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
Related CAS# 139226-28-1 (Darbufelone) 139340-56-0 (Darbufelone mesylate)

Preparing Stock Solutions

The following data is based on the product molecular weight 428.57 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: Che XH, Chen CL, Ye XL, Weng GB, Guo XZ, Yu WY, Tao J, Chen YC, Chen X. Dual inhibition of COX-2/5-LOX blocks colon cancer proliferation, migration and invasion in vitro. Oncol Rep. 2016 Mar;35(3):1680-8. doi: 10.3892/or.2015.4506. Epub 2015 Dec 22. PubMed PMID: 26707712. 2: Fomenko IS, Bondarchuk TI, Bilets'ka LP, Panasiuk NB, Skliarov OIa. [Parameters of NO synthase system of gastric mucosa in rats under stress conditions and inhibition of cyclooxygenase]. Fiziol Zh. 2014;60(2):51-6. Ukrainian. PubMed PMID: 25007521. 3: Lai Y, Ma L, Huang W, Yu X, Zhang Y, Ji H, Tian J. Synthesis and biological evaluation of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitors. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7349-53. doi: 10.1016/j.bmcl.2010.10.056. Epub 2010 Oct 20. PubMed PMID: 21055929. 4: Ye X, Zhou W, Li Y, Sun Y, Zhang Y, Ji H, Lai Y. Darbufelone, a novel anti-inflammatory drug, induces growth inhibition of lung cancer cells both in vitro and in vivo. Cancer Chemother Pharmacol. 2010 Jul;66(2):277-85. doi: 10.1007/s00280-009-1161-z. Epub 2010 Mar 30. PubMed PMID: 20352217. 5: Sharma RN, Xavier FP, Vasu KK, Chaturvedi SC, Pancholi SS. Synthesis of 4-benzyl-1,3-thiazole derivatives as potential anti-inflammatory agents: an analogue-based drug design approach. J Enzyme Inhib Med Chem. 2009 Jun;24(3):890-7. doi: 10.1080/14756360802519558. PubMed PMID: 19469712. 6: Johnson AR, Marletta MA, Dyer RD. Slow-binding inhibition of human prostaglandin endoperoxide synthase-2 with darbufelone, an isoform-selective antiinflammatory di-tert-butyl phenol. Biochemistry. 2001 Jun 26;40(25):7736-45. PubMed PMID: 11412128. 7: Andress LD, Guttendorf RJ. High-performance liquid chromatographic assay for CI-1004, a dual-inhibitor antiinflammatory agent, in rat, rabbit, dog, monkey and human plasma. J Chromatogr B Biomed Sci Appl. 1997 Sep 26;698(1-2):171-9. PubMed PMID: 9367205.