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MedKoo Cat#: 571500 | Name: Acefylline

Description:

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

Acefylline is a peptidylarginine deiminase (PAD) activator. PADs catalyze deimination (or citrullination), a calcium-dependent post-translational modification involved in several physiological processes and human diseases, such as rheumatoid arthritis and cancer. Acefylline could increase or correct the hydration of the cornified layers of the epidermis.

Chemical Structure

Acefylline
Acefylline
CAS#652-37-9 (free base)

Theoretical Analysis

MedKoo Cat#: 571500

Name: Acefylline

CAS#: 652-37-9 (free base)

Chemical Formula: C9H10N4O4

Exact Mass: 238.0702

Molecular Weight: 238.20

Elemental Analysis: C, 45.38; H, 4.23; N, 23.52; O, 26.87

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.
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Related CAS #
18833-13-1 (piperazine); 652-37-9 (free base)
Synonym
Acefylline; NSC 52996; NSC-52996; NSC52996
IUPAC/Chemical Name
Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
InChi Key
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
InChi Code
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
SMILES Code
O=C(O)CN1C=NC(N(C)C(N2C)=O)=C1C2=O
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 238.20 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: Wang R, Xie Y, Zhang Y, Kang X, Wang X, Ge B, Chang J. Comparative study of the binding of pepsin to four alkaloids by spectrofluorimetry. Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:62-74. doi: 10.1016/j.saa.2013.01.077. Epub 2013 Feb 9. PubMed PMID: 23454846. 2: Méchin MC, Cau L, Galliano MF, Daunes-Marion S, Poigny S, Vidaluc JL, Bessou-Touya S, Takahara H, Serre G, Duplan H, Simon M. Acefylline activates filaggrin deimination by peptidylarginine deiminases in the upper epidermis. J Dermatol Sci. 2016 Feb;81(2):101-6. doi: 10.1016/j.jdermsci.2015.11.006. Epub 2015 Nov 17. PubMed PMID: 26616205. 3: Voynikov Y, Valcheva V, Momekov G, Peikov P, Stavrakov G. Theophylline-7-acetic acid derivatives with amino acids as anti-tuberculosis agents. Bioorg Med Chem Lett. 2014 Jul 15;24(14):3043-5. doi: 10.1016/j.bmcl.2014.05.026. Epub 2014 May 17. PubMed PMID: 24878196. 4: He W, Dou H, Li Z, Wang X, Wang L, Wang R, Chang J. Investigation of the interaction between five alkaloids and human hemoglobin by fluorescence spectroscopy and molecular modeling. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 5;123:176-86. doi: 10.1016/j.saa.2013.12.059. Epub 2013 Dec 18. PubMed PMID: 24394533. 5: Tsvetkova B, Tencheva J, Peikov P. Esterification of 7-theophyllineacetic acid with diethylene glycol monomethyl ether. Acta Pharm. 2006 Jun;56(2):251-7. PubMed PMID: 16613730. 6: Zuidema J, Hilbers H. Gas-liquid chromatographic determination of acephylline in urine. J Chromatogr. 1980 Jun 13;182(3-4):445-7. PubMed PMID: 7391188. 7: Ooya T, Yui N. Synthesis of theophylline-polyrotaxane conjugates and their drug release via supramolecular dissociation. J Control Release. 1999 Apr 19;58(3):251-69. PubMed PMID: 10099151. 8: El-Gindy A, Emara S, Shaaban H. Development and validation of chemometrics-assisted spectrophotometric and liquid chromatographic methods for the simultaneous determination of two multicomponent mixtures containing bronchodilator drugs. J Pharm Biomed Anal. 2007 Feb 19;43(3):973-82. Epub 2006 Oct 13. PubMed PMID: 17046190. 9: Primbs K. Therapeutic activity of ambroxol theophyllinacetate in chronic obstructive pulmonary diseases. Clin Ther. 1985;7(6):733-6. PubMed PMID: 4075364. 10: WEISSENBURGER H. [Theophylline-7-acetic acid and its derivatives]. Arch Pharm Ber Dtsch Pharm Ges. 1955;288(11-12):532-5. German. PubMed PMID: 13328034. 11: Grosa G, Franzone JS, Biglino G. Metabolism of doxophylline by rat liver microsomes. Drug Metab Dispos. 1986 Mar-Apr;14(2):267-70. PubMed PMID: 2870905. 12: Sved S, McGilveray IJ, Beaudoin N. The assay and absorption kinetics of oral theophylline-7-acetic acid in the human. Biopharm Drug Dispos. 1981 Apr-Jun;2(2):177-84. PubMed PMID: 7248481. 13: Ferretti C, Coppi G, Blengio M, Genazzani E. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6. PubMed PMID: 1328102. 14: Ufkes JG, Leeuwin RS, Ottenhof M, Zeegers A, Zuidema J. Efficacy of theophylline and its N-7-substituted derivatives in experimentally induced bronchial asthma in the guinea-pig. Arch Int Pharmacodyn Ther. 1981 Oct;253(2):301-14. PubMed PMID: 7325766. 15: KLOSA J. [Derivatives of theophylline-7-acetic acid. 1. Synthesis of theophylline derivatives]. Arch Pharm Ber Dtsch Pharm Ges. 1955;288(3):114-9. German. PubMed PMID: 14377527. 16: El-Gindy A, Emara S, Hadad GM. Determination of certain drugs in binary mixtures formulations by second derivative ratio spectrophotometry and LC. Farmaco. 2004 Sep;59(9):703-12. PubMed PMID: 15337436. 17: RESTA C. [On the use of statistical methods in the chemical analysis of drugs. Note 1--Spectrophotometric determination of theophyllineacetic acid]. Farmaco Prat. 1959 Oct;14:621-30. Italian. PubMed PMID: 13854498. 18: SERCHI G, MUNTONI A, BICHI G. [Research on theophylline-7-acetic acid. IV. Paper chromatographic analysis of various derivatives of salification]. Boll Chim Farm. 1957 Dec;96(12):546-52. Italian. PubMed PMID: 13499638. 19: KLOSA J. [Synthesis of further derivatives of 7-theophyllineacetic acid. 4]. Arch Pharm Ber Dtsch Pharm Ges. 1956 May;289/61(5):244-7. German. PubMed PMID: 13340883. 20: Eckstein M, Cegła M. [Amides of 7-theophyllineacetic acid with antiarrhythmic action]. Acta Pol Pharm. 1987;44(1):12-5. Polish. PubMed PMID: 3673625.