Determine the necessary mass, volume, or concentration for preparing a solution.
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≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
Doravirine (MK-1439) 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.
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
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.
| ALogP | 2.1 |
|---|
| Pubchem Sid | 504771683 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504771683 |
| Canonical Smiles | CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F |
| IUPAC Name | 3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile |
| InChIKey | ZIAOVIPSKUPPQW-UHFFFAOYSA-N |
| INCHI | 1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) |
| Isomeric SMILES | CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F |
| Molecular Weight | 425.75 |
| Reaxy-Rn | 21822499 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21822499&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylethers |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzonitriles Pyridinones Chlorobenzenes Dihydropyridines Aryl chlorides Triazoles Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Alkyl fluorides Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diaryl ether - Benzonitrile - Phenoxy compound - Phenol ether - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Pyridine - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Azacycle - Nitrile - Carbonitrile - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl fluoride - Organofluoride - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | May 12, 2025 | D413483 | |
| Certificate of Analysis | May 12, 2025 | D413483 | |
| Certificate of Analysis | May 12, 2025 | D413483 | |
| Certificate of Analysis | May 12, 2025 | D413483 | |
| Certificate of Analysis | May 12, 2025 | D413483 |
| Solubility | Solubility (25°C) In vitro DMSO: 85 mg/mL (199.64 mM); Water: Insoluble; Ethanol: Insoluble; |
|---|---|
| Molecular Weight | 425.700 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 425.05 Da |
| Monoisotopic Mass | 425.05 Da |
| Topological Polar Surface Area | 98.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 860.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |