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1,3-Dichloro-6-trifluoromethyl-9-phenanthryl-3-(n-butyl)aminopropanol, also known as desbutylhalofantrine or N-desbutylhalofantrine, is the primary metabolite of the antimalarial drug halofantrine. Its formation is predominantly mediated by CYP 3A4 and, to a lesser extent, CYP 3A5, with minimal contribution from other cytochrome P450 enzymes. The metabolism of halofantrine to this metabolite is highly variable among individuals and can be significantly inhibited by CYP 3A substrates such as ketoconazole, leading to potential increases in halofantrine's cardiotoxicity. This metabolite is relevant in pharmacokinetic studies and clinical monitoring due to its role in halofantrine's metabolic pathway and potential implications for drug interactions.

69756-48-5

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69756-48-5 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 69756-48-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 6,9,7,5 and 6 respectively; the second part has 2 digits, 4 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 69756-48:
(7*6)+(6*9)+(5*7)+(4*5)+(3*6)+(2*4)+(1*8)=185
185 % 10 = 5
So 69756-48-5 is a valid CAS Registry Number.
InChI:InChI=1/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3

69756-48-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(butylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol

1.2 Other means of identification

Product number -
Other names 1,3-Dichloro-6-Trifluoromethyl-9-[1-Hydroxy-3-(N-N-Butylamino)Propyl]Phenanthrene

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:69756-48-5 SDS

69756-48-5Upstream product

69756-48-5Downstream Products

69756-48-5Relevant academic research and scientific papers

Paired-ion liquid chromatographic method for the analysis of a phenanthrenemethanol antimalarial in whole blood

Hines,Elkins,Cook,Sparacino

, p. 433 - 437 (1985)

A sensitive and specific high-performance liquid chromatographic (HPLC) assay was developed for the determination of the candidate antimalarial (±)-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di- (n-butyl)aminopropanol hydrochloride in whole blood. A reversed-phase, paired-ion (lauryl sulfate) system achieved separation of the antimalarial and internal standard from interfering constitutents with a sensitivity limit of 10 ng/mL by UV detection (254 nm). Chromatographic variables (counterion concentration, pH, and column temperature) were examined to determine their effect on assay characteristics (retention, efficiency, and relative response) in clinical analysis. The antimalarial was isolated from 2.0 mL of whole blood using overnight extraction with 30% ethyl acetate in hexane followed by an acid/base partition sequence to remove major interferences. Overall recovery for the antimalarial was 84% with a CV of 5.0%, and the recovery of the internal standard was 81% (CV = 3.6%). The assay was validated by analysis of both intra- and interlaboratory samples. The assay was applied to the analysis of whole blood samples taken from a 30-year-old healthy human male who had received a single 14.1-mg/kg oral dose. The stability of the antimalarial in whole blood for up to 4 months and in sample extracts for up to 34 d at -17°C was also demonstrated.

Halofantrine metabolism in microsomes in man: Major role of CYP 3A4 and CYP 3A5

Baune,Flinois,Furlan,Gimenez,Taburet,Becquemont,Farinotti

, p. 419 - 426 (1999)

We have clarified the contribution of the different enzymes involved in the N-debutylation of halofantrine in liver microsomes in man. The effect of ketoconazole and cytochrome P450 (CYP) 3A substrates on halofantrine metabolism has also been studied. The antimalarial drug halofantrine is metabolized into one major metabolite, N-debutylhalofantrine. In microsomes from nine livers from man, N-debutylation of halofantrine was highly variable with apparent Michaelis-Menten constant V(max) and K(m) values of 215 ± 172 pmol min-1 mg-1 and 48 ± 26 μmol L-1, respectively, (mean ± standard deviation). Formation of N-debutylhalofantrine was cytochrome P450 (CYP)-mediated. Studies using selective inhibitors of individual CYPs revealed the role of CYP 3As in the formation of N-debutylhalofantrine. α-Naphthoflavone, a CYP 3A activator, increased metabolite formation. In microsomes from 12 livers from man the rate of N-debutylation of halofantrine correlated strongly with CYP 3A4 relative levels (P = 0.002) and less strongly, but significantly, with CYP 2C8 levels (P = 0.025). To characterize CYP-mediated metabolism of halofantrine further, incubations were performed with yeast microsomes expressing specific CYP 3A4, CYP 3A5, CYP 2D6, CYP 2C8 and CYP 2C19 from man. The rate of formation of N-debutylhalofantrine was six- and twelvefold with CYP 3A4 than with CYP 3A5 and CYP 2C8, respectively. CYP 2D6 and CYP 2C19 did not mediate the N-debutylation of halofantrine, but, because in-vivo CYP 2C8 is present at lower concentrations than CYP 3A in the liver in man, the involvement of CYP 3As would be predominant. Diltiazem, erythromycin, nifedipine and cyclosporin (CYP 3A substrates) inhibited halofantrine metabolism. Similarly, ketoconazole inhibited, non-competitively, formation of N-debutylhalofantrine with an inhibition constant, K(i), of 0.05 μM. The theoretical percentage inhibition of halofantrine metabolism in-vivo by ketoconazole was estimated to be 99%. These results indicate that both CYP 3A4 and CYP 3A5 metabolize halofantrine, with major involvement of CYP 3A4. In-vivo, the other CYPs have a minor role only. Moreover, strong inhibition, and consequently increased halofantrine cardiotoxicity, might occur with the association of ketoconazole or other CYP 3A4 substrates.

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