Cabotegravir (CED0004976)

Record Information

Version

1.0

Creation Date

2026-04-05 13:54:28 UTC

Update Date

2026-08-20 02:14:41 UTC

SynCED ID

CED0004976

Secondary Accession Numbers

CHEM103376

Identification

Common Name

Cabotegravir

Class

Small Molecule

Description

Cabotegravir is an organic compound with the formula C19H17F2N3O5 and an average molecular weight of 405.36 g/mol. Cabotegravir belongs to the pyridinecarboxylic acids and derivatives, a subclass of pyridines and derivatives within the organic compounds. It is further classified as an organoheterocyclic compound. The compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antivirals). Recorded exposure routes for this substance include oral and intramuscular administration. Regarding its biological activity, cabotegravir is associated with two recorded protein targets, acting as an inhibitor of Gag-Pol polyprotein and targeting the Gag-Pol polyprotein (gag-pol).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇F₂N₃O₅

Average Molecular Mass

405.358 g/mol

Monoisotopic Mass

405.114 g/mol

CAS Registry Number

1051375-10-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12

InChI Identifier

InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

InChI Key

WCWSTNLSLKSJPK-LKFCYVNXSA-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

antiviral drug (PMC10587275 )?

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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0332900000-42d1148d685fa69ebe93	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0972200000-58e777fdeb5a84c7db82	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0920000000-d7e039d183fef0fcabdd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0143900000-871f88fd82089089f2bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0393000000-c161005ec70329782b2c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5930000000-3f2d7cd8cfbdc7cb4ccf	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8740.0 Log mg/kg [4900:16000]	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
HIV-1	Not Available	Not Available	Not Available	PMC13397993

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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	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
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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

Cabotegravir Action Pathway

Cabotegravir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Solute carrier family 22 member 2	O15244	Humans	Predicted (SEA)	Prediction Confidence Score 0.472 Applicability Domain 0.846 Statistical Significance 3.00e-05 Supporting Reference Compounds 32 E-value 0.233548
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.427 Applicability Domain 0.846 Statistical Significance 0.0012 Supporting Reference Compounds 96 E-value 9.41976
Click to view 3D structure	Integrase	T1QYY3	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.545 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Protein Nef	P03406	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.359 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.846 Statistical Significance 0.0161 Supporting Reference Compounds 229 E-value 125.649
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.846 Statistical Significance 0.0026 Supporting Reference Compounds 79 E-value 20.0072
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.846 Statistical Significance 0.0143 Supporting Reference Compounds 308 E-value 111.714
Click to view 3D structure	Potassium channel subfamily K member 17	Q96T54	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.337 Statistical Significance 4.80e-04 Supporting Reference Compounds 1 E-value 3.73676
Click to view 3D structure	Glycoprotein G	Q9IH62	Henipavirus nipahense	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.33 Statistical Significance 3.10e-04 Supporting Reference Compounds 1 E-value 2.41333
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.846 Statistical Significance 0.013 Supporting Reference Compounds 207 E-value 101.126
Click to view 3D structure	Sigma intracellular receptor 2	Q5U3Y7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.846 Statistical Significance 0.012 Supporting Reference Compounds 110 E-value 93.1077
Click to view 3D structure	Vesicular acetylcholine transporter	Q62666	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.846 Statistical Significance 0.0013 Supporting Reference Compounds 21 E-value 9.88685
Click to view 3D structure	Human immunodeficiency virus type 2 integrase	P89582	Human immunodeficiency virus 2	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.846 Statistical Significance 5.00e-05 Supporting Reference Compounds 6 E-value 0.389246
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.278 Low confidence Statistical Significance 0.4139 Supporting Reference Compounds 1498 E-value 3221.95
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.277 Low confidence Statistical Significance 0.5289 Supporting Reference Compounds 1538 E-value 4117.52
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4B	Q07343	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.278 Low confidence Statistical Significance 0.0379 Supporting Reference Compounds 121 E-value 295.204
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.277 Low confidence Statistical Significance 0.3854 Supporting Reference Compounds 825 E-value 3000.0
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.278 Low confidence Statistical Significance 0.313 Supporting Reference Compounds 553 E-value 2436.91
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.278 Low confidence Statistical Significance 0.3105 Supporting Reference Compounds 497 E-value 2417.53
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.264 Low confidence Statistical Significance 0.382 Supporting Reference Compounds 668 E-value 2973.68
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.27 Low confidence Statistical Significance 0.578 Supporting Reference Compounds 1130 E-value 4499.45
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.277 Low confidence Statistical Significance 0.6304 Supporting Reference Compounds 1245 E-value 4907.77
Click to view 3D structure	Mitogen-activated protein kinase 11	Q15759	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.264 Low confidence Statistical Significance 0.1684 Supporting Reference Compounds 173 E-value 1310.75
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.277 Low confidence Statistical Significance 0.1766 Supporting Reference Compounds 340 E-value 1374.97
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.277 Low confidence Statistical Significance 0.2446 Supporting Reference Compounds 487 E-value 1904.35