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MedKoo Cat#: 413565 | Name: Desethylchloroquine HCl

Description:

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

Desethylchloroquine is a major active metabolite of chloroquine. Desethylchloroquine is formed when chloroquine undergoes dealkylation, primarily by the cytochrome P450 (CYP) isoforms CYP2C8 and CYP3A4 and to a lesser extent by CYP2D6. It inhibits the growth of the P. falciparum strain LA136 in vitro (IC50 = 9.9 ng/ml).

Chemical Structure

Desethylchloroquine HCl
Desethylchloroquine HCl
CAS#Desethylchloroquine HCl

Theoretical Analysis

MedKoo Cat#: 413565

Name: Desethylchloroquine HCl

CAS#: Desethylchloroquine HCl

Chemical Formula: C16H24Cl3N3

Exact Mass: 0.0000

Molecular Weight: 364.74

Elemental Analysis: C, 52.69; H, 6.63; Cl, 29.16; N, 11.52

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Related CAS #
Desethylchloroquine HCl 106848-89-9 (S-isomer) 1476-52-4 (racemate)
Synonym
Desethylchloroquine HCl; Desethylchloroquine; NSC13254; NSC-13254; NSC 13254
IUPAC/Chemical Name
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1-ethyl-, dihydrochloride
InChi Key
NABYUCDOLWLGMD-UHFFFAOYSA-N
InChi Code
InChI=1S/C16H22ClN3.2ClH/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16;;/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20);2*1H
SMILES Code
CC(NC1=CC=NC2=CC(Cl)=CC=C12)CCCNCC.[H]Cl.[H]Cl
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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 364.74 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: Ducharme J, Farinotti R. Clinical pharmacokinetics and metabolism of chloroquine. Focus on recent advancements. Clin Pharmacokinet. 1996 Oct;31(4):257-74. doi: 10.2165/00003088-199631040-00003. PMID: 8896943. 2: Projean D, Baune B, Farinotti R, Flinois JP, Beaune P, Taburet AM, Ducharme J. In vitro metabolism of chloroquine: identification of CYP2C8, CYP3A4, and CYP2D6 as the main isoforms catalyzing N-desethylchloroquine formation. Drug Metab Dispos. 2003 Jun;31(6):748-54. doi: 10.1124/dmd.31.6.748. PMID: 12756207. 3: Law I, Ilett KF, Hackett LP, Page-Sharp M, Baiwog F, Gomorrai S, Mueller I, Karunajeewa HA, Davis TM. Transfer of chloroquine and desethylchloroquine across the placenta and into milk in Melanesian mothers. Br J Clin Pharmacol. 2008 May;65(5):674-9. doi: 10.1111/j.1365-2125.2008.03111.x. Epub 2008 Feb 15. PMID: 18279478; PMCID: PMC2432477. 4: Munster T, Gibbs JP, Shen D, Baethge BA, Botstein GR, Caldwell J, Dietz F, Ettlinger R, Golden HE, Lindsley H, McLaughlin GE, Moreland LW, Roberts WN, Rooney TW, Rothschild B, Sack M, Sebba AI, Weisman M, Welch KE, Yocum D, Furst DE. Hydroxychloroquine concentration-response relationships in patients with rheumatoid arthritis. Arthritis Rheum. 2002 Jun;46(6):1460-9. doi: 10.1002/art.10307. PMID: 12115175. 5: Watson JA, Tarning J, Hoglund RM, Baud FJ, Megarbane B, Clemessy JL, White NJ. Concentration-dependent mortality of chloroquine in overdose. Elife. 2020 Jul 8;9:e58631. doi: 10.7554/eLife.58631. PMID: 32639233; PMCID: PMC7417172. 6: Rombo L, Ericsson O, Alván G, Lindström B, Gustafsson LL, Sjöqvist F. Chloroquine and desethylchloroquine in plasma, serum, and whole blood: problems in assay and handling of samples. Ther Drug Monit. 1985;7(2):211-5. doi: 10.1097/00007691-198506000-00013. PMID: 4024216. 7: Shan L. N1,N1-diethyl-N4-(7-[125I ]iodoquinolin-4-yl)pentane-1,4-diamine. 2012 Mar 19 [updated 2012 May 2]. In: Molecular Imaging and Contrast Agent Database (MICAD) [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2004–2013. PMID: 22574337. 8: Titus EO. Recent developments in the understanding of the pharmacokinetics and mechanism of action of chloroquine. Ther Drug Monit. 1989;11(4):369-79. PMID: 2662478. 9: Walker O, Dawodu AH, Adeyokunnu AA, Salako LA, Alvan G. Plasma chloroquine and desethylchloroquine concentrations in children during and after chloroquine treatment for malaria. Br J Clin Pharmacol. 1983 Dec;16(6):701-5. doi: 10.1111/j.1365-2125.1983.tb02244.x. PMID: 6661356; PMCID: PMC1428335. 10: Salako LA, Aderounmu AF, Walker O. Influence of route of administration on the pharmaco-kinetics of chloroquine and desethylchloroquine. Bull World Health Organ. 1987;65(1):47-50. PMID: 3495365; PMCID: PMC2490847.