Doravirine (CED0007885)

Record Information

Version

1.0

Creation Date

2026-04-05 13:49:52 UTC

Update Date

2026-08-19 18:16:43 UTC

SynCED ID

CED0007885

Secondary Accession Numbers

CHEM103274

Identification

Common Name

Doravirine

Class

Small Molecule

Description

Doravirine is an organic compound with the formula C17H11ClF3N5O3 and an average molecular weight of 425.75 g/mol. Doravirine belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This compound is recorded as being released from healthcare, pharmaceuticals, and veterinary products specifically as an antiviral, with oral exposure being the recorded route. In terms of biological activity, doravirine acts as an inhibitor of two protein targets: the Gag-Pol polyprotein (gag-pol) and Reverse transcriptase/RNaseH (pol).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₁ClF₃N₅O₃

Average Molecular Mass

425.750 g/mol

Monoisotopic Mass

425.050 g/mol

CAS Registry Number

1338225-97-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN1C(=O)NN=C1CN1C=CC(=C(OC2=CC(Cl)=CC(=C2)C#N)C1=O)C(F)(F)F

InChI Identifier

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)

InChI Key

ZIAOVIPSKUPPQW-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0wmi-1539200000-bc5dd78c5dc9b16615e9	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1102900000-85159263a4e1f67db4fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ta-0219100000-d6ddc6a4128222a041d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053i-8928000000-39d7c30b07d1de9e85d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2009000000-f1affba5de17dc10816d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1109100000-d953f236c324da9b5329	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfu-4912000000-7eac1fbcbbae47e7fb50	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000900000-c2c10af104f690d1e43c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004r-0109400000-f42cb9021f31cd5b24ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f9i-3819000000-209cda74b17fdb5cce5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0401900000-17fb69f803a4a3e2aa13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-5809000000-c18aeb067425b7980067	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9001000000-7e76979acba163304f23	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5547.0 Log mg/kg [3100:9900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
human immunodeficiency virus infectious disease	Not Available	Not Available	Not Available	PMC10247436

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000351	Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

2 pathwaysPathway Source: PathBank

Doravirine Action Pathway

Doravirine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Known	Not Available
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.345 Statistical Significance 0.4845 Supporting Reference Compounds 1245 E-value 3771.56
Click to view 3D structure	Eukaryotic translation initiation factor 4E-binding protein 1	Q13541	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.7376
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.264 Low confidence Statistical Significance 0.7453 Supporting Reference Compounds 1538 E-value 5801.87
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.245 Low confidence Statistical Significance 0.6171 Supporting Reference Compounds 1660 E-value 4804.46
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.245 Low confidence Statistical Significance 0.5399 Supporting Reference Compounds 1010 E-value 4203.16
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.345 Statistical Significance 0.0262 Supporting Reference Compounds 79 E-value 204.121
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.245 Low confidence Statistical Significance 0.583 Supporting Reference Compounds 1017 E-value 4538.45
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.245 Low confidence Statistical Significance 0.534 Supporting Reference Compounds 785 E-value 4157.15
Click to view 3D structure	Transient receptor potential cation channel subfamily C member 5	Q8VD38	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.9784
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.264 Low confidence Statistical Significance 0.7263 Supporting Reference Compounds 1130 E-value 5654.58
Click to view 3D structure	Short transient receptor potential channel 5	Q9UL62	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.24 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 21 E-value 55.8957
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.245 Low confidence Statistical Significance 0.5923 Supporting Reference Compounds 934 E-value 4611.4
Click to view 3D structure	Short transient receptor potential channel 4	Q9UBN4	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.24 Low confidence Statistical Significance 2.00e-04 Supporting Reference Compounds 4 E-value 1.55698
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.245 Low confidence Statistical Significance 0.6489 Supporting Reference Compounds 1274 E-value 5051.64
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.245 Low confidence Statistical Significance 0.6556 Supporting Reference Compounds 1130 E-value 5103.72
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.245 Low confidence Statistical Significance 0.5874 Supporting Reference Compounds 782 E-value 4572.71
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.245 Low confidence Statistical Significance 0.6597 Supporting Reference Compounds 1157 E-value 5136.02
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 4	Q9HBA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.247 Low confidence Statistical Significance 0.0344 Supporting Reference Compounds 32 E-value 267.568
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.228 Low confidence Statistical Significance 0.8131 Supporting Reference Compounds 1498 E-value 6330.0
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.247 Low confidence Statistical Significance 0.2618 Supporting Reference Compounds 200 E-value 2038.09
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.245 Low confidence Statistical Significance 0.6875 Supporting Reference Compounds 1301 E-value 5352.21
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.245 Low confidence Statistical Significance 0.5626 Supporting Reference Compounds 705 E-value 4379.8
Click to view 3D structure	Tyrosine-protein kinase SYK	P43405	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.245 Low confidence Statistical Significance 0.5379 Supporting Reference Compounds 625 E-value 4187.74
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.245 Low confidence Statistical Significance 0.5967 Supporting Reference Compounds 721 E-value 4645.65
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.245 Low confidence Statistical Significance 0.6483 Supporting Reference Compounds 1029 E-value 5046.96