Doravirine (MK-1439) - ≥98% , Reverse transcriptase negative allosteric modulator, CAS No.1338225-97-0, Reverse transcriptase negative allosteric modulator

CAS: 1338225-97-0 Cat. No.: D413483 Molecular Weight: 425.75 EC Number: 807-060-4
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
Doravirine [USAN] | SCHEMBL2509885 | 4ncg | AKOS030528603 | doravirina | DORAVIRINE [ORANGE BOOK] | Eudesma-4(14),11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone, (+/-)- | Q27287348 | AC-33637 | 1338225-97-0 | 913P6LK81M | Doravirine | DTXSID301583
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
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Size
Status
Price
Qty
5mg
D413483-5mg
3
$144.90
10mg
D413483-10mg
2
$219.90
25mg
D413483-25mg
2
$438.90
50mg
D413483-50mg
2
$704.90
100mg
D413483-100mg
2
$1,253.90
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

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.

Specifications

Synonyms
Doravirine [USAN] | SCHEMBL2509885 | 4ncg | AKOS030528603 | doravirina | DORAVIRINE [ORANGE BOOK] | Eudesma-4(14), 11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone, (+/-)- | Q27287348 | AC-33637 | 1338225-97-0 | 913P6LK81M | Doravirine | DTXSID301583
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
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 specifi
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
NEGATIVE ALLOSTERIC MODULATOR
Mechanism of action
Reverse transcriptase negative allosteric modulator
Purity
≥98%
Product Properties
ALogP2.1
Names and Identifiers
Pubchem Sid504771683
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504771683
Canonical SmilesCN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F
IUPAC Name3-chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile
InChIKeyZIAOVIPSKUPPQW-UHFFFAOYSA-N
INCHI1S/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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassEthers
Intermediate Tree Nodes Not available
Direct ParentDiarylethers
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 FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus (3636 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot NumberCertificate TypeDateItem
H2206570Certificate of AnalysisMay 12, 2025 D413483
H2206679Certificate of AnalysisMay 12, 2025 D413483
H2206680Certificate of AnalysisMay 12, 2025 D413483
H2206681Certificate of AnalysisMay 12, 2025 D413483
H2206682Certificate of AnalysisMay 12, 2025 D413483
Chemical and Physical Properties
SolubilitySolubility (25°C) In vitro DMSO: 85 mg/mL (199.64 mM); Water: Insoluble; Ethanol: Insoluble;
Molecular Weight425.700 g/mol
XLogP32.100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass425.05 Da
Monoisotopic Mass425.05 Da
Topological Polar Surface Area98.000 Ų
Heavy Atom Count29
Formal Charge0
Complexity860.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Solution Calculators
Reviews

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