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Doravirine Reverse Transcriptase inhibitor

Name: Doravirine
Brand: Selleck Chemicals
SKU: S6492
Availability: InStock
Rating: 5 (1 reviews)

Cat.No.S6492

Doravirine is a novel HIV-1 nonnucleoside reverse transcriptase inhibitor with IC50 values of 12, 9.7, and 9.7 nM against the wild type (WT) and K103N and Y181C reverse transcriptase (RT) mutants, respectively, in a biochemical assay. It is highly specific with minimum off-target activities.

Chemical Structure

Molecular Weight: 425.75

Jump to Mechanism of Action Solubility Chemical Information, Storage & Stability Specificity

Quality Control

Batch: S649201 DMSO]85 mg/mL]false]Water]Insoluble]false]Ethanol]Insoluble]false Purity: 98.14%

98.14

Related Targets	Bacterial Antibiotics Anti-infection Fungal Antiviral COVID-19 Parasite HIV HCV Protease SARS-CoV HIV Protease ribosome Influenza Virus β-lactamase Integrase HBV CMV Neuraminidase HCV Thioredoxin Reductase HSV RSV Enterovirus DprE1 3C-Like Protease Ribosomal Peptidyl Transferase HPV
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Chemical Information, Storage & Stability

Molecular Weight	425.75	Formula	C₁₇H₁₁C₁F₃N₅O₃	Storage (From the date of receipt)	3 years -20°C powder
CAS No.	1338225-97-0	--		Storage of Stock Solutions	1 year-80°Cin solvent 1 month-20°Cin solvent
Synonyms	MK-1439			Smiles	CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F

Solubility

In vitro
Batch:

DMSO : 85 mg/mL (199.64 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO.)

Water : Insoluble

Ethanol : Insoluble

Molarity Calculator

Mass	Concentration	Volume	Molecular Weight
Mass value Mass unit	Concentration value Concentration unit	Volume value Volume unit	Molecular weight (g/mol)

Dilution Calculator Molecular Weight Calculator

In vivo batch selection In vivo Batch:
Homogeneous suspension	CMC-NA	≥5mg/ml	Taking the 1 mL working solution as an example, add 5 mg of this product to 1 ml of CMC-Na solution, mix evenly to obtain a homogeneous suspension with a final concentration of 5 mg/ml.
Clear solution	5%DMSO 1 40%PEG300 2 5%Tween80 3 50%ddH2O Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	2.125mg/ml (4.99mM)	Taking the 1 mL working solution as an example, add 50 μL of 42.5 mg/ml clarified DMSO stock solution to 400 μL of PEG300, mix evenly to clarify it; add 50 μL of Tween80 to the above system, mix evenly to clarify; then continue to add 500 μL of ddH2O to adjust the volume to 1 mL. The mixed solution should be used immediately for optimal results.
Clear solution	5% DMSO 1 95% Corn oil Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	0.700mg/ml (1.64mM)	Taking the 1 mL working solution as an example, add 50 μL of 14 mg/ml clear DMSO stock solution to 950 μL of corn oil and mix evenly. The mixed solution should be used immediately for optimal results.

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal making an allowance for loss during the experiment)

Dosage: mg/kg

Average weight of animals: g

Dosing volume per animal: μL

Number of animals:

Step 2: Enter the in vivo formulation (This is only the calculator, not formulation. Please contact us first if there is no in vivo formulation at the solubility Section.)

% DMSO

% Tween 80

% ddH₂O

% DMSO

Calculation results:

Working concentration: mg/ml;

Method for preparing DMSO master liquid: mg drug pre-dissolved in μL DMSO ( Master liquid concentration mg/mL, Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug. )

Method for preparing in vivo formulation: Take μL DMSO master liquid, next addμL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O, mix and clarify.

Method for preparing in vivo formulation: Take μL DMSO master liquid, next add μL Corn oil, mix and clarify.

Note: 1. Please make sure the liquid is clear before adding the next solvent.
2. Be sure to add the solvent(s) in order. You must ensure that the solution obtained, in the previous addition, is a clear solution before proceeding to add the next solvent. Physical methods such
as vortex, ultrasound or hot water bath can be used to aid dissolving.

Mechanism of Action

Targets/IC₅₀/Ki	K103N HIV-1 RT ^[1] 9.7 nM Y181C HIV-1 RT ^[1] 9.7 nM WT HIV-1 RT ^[1] 12 nM
In vitro	MK-1439 exhibits greater than 10,000-fold selectivity with respect to the cellular DNA polymerases α, ß, and γ with IC50s of >100 μM. In the screen with more than 110 protein targets including enzymes, transporters, ion channels, and receptor, MK-1439 shows an IC50 of greater than 10 μM against all targets except 5-HT2ß, where an IC50 of 2.5 μM is noted in a ligand binding assay. However, the 5-HT2ß activity is not observed in a functional cell-based assay monitoring the accumulation of inositol-1-phosphate. Therefore, the binding activity does not appear to translate into a 5-HT2ß functional response. MK-1439 does not display cytotoxicity in activated CD4+ T cells, PBMCs, monocytes, macrophages proliferating transformed cell lines, such as MT4, SupT1, and HL60 cell lines at concentrations of up to 100 μM^[1].
In vivo	In rats dosed IV at 1 mpk (60%PEG200), the clearance (CL) of MK-1439 is 5.4 mL/min/kg and the half time is 4.4 hr. Its volume of distribution (Vd) is 2.3 L/kg. The oral bioavailability of MK-1439 is 57% (doesed PO at 5 mpk). In dogs dosed IV at 0.5 mpk, the CL of MK-1439 is 0.36 mL/min/kg and half-time is 37 hr. The oral bioavailability of MK-1439 is 52% (doesed PO at 1 mpk). Overall, The pharmacokinetic profile of MK-1439 in preclinical species is favorable^[2].
References	[1] https://pubmed.ncbi.nlm.nih.gov/24379202/ [2] https://pubmed.ncbi.nlm.nih.gov/24412110/

Clinical Trial Information

(data from https://clinicaltrials.gov, updated on 2024-05-22)

NCT Number	Recruitment	Conditions	Sponsor/Collaborators	Start Date	Phases
NCT06155019	Recruiting	HIV Infections	Centre de Recherches et d''Etude sur la Pathologie Tropicale et le Sida	December 15 2023	--
NCT05630638	Recruiting	HIV	University of Liverpool\|Liverpool School of Tropical Medicine\|Desmond Tutu Health Foundation	October 10 2023	Phase 4
NCT05761509	Active not recruiting	HIV Infections	Institut de Médecine et d''Epidémiologie Appliquée - Fondation Internationale Léon M''Ba\|Merck Sharp & Dohme LLC	June 8 2023	--
NCT05536466	Not yet recruiting	HIV Infections\|Bariatric Surgery Candidate	Radboud University Medical Center	September 30 2022	Not Applicable
NCT04900974	Recruiting	HIV Infections\|Pregnancy Related	University of North Carolina Chapel Hill\|Merck Sharp & Dohme LLC	June 9 2022	Phase 1

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