Ubrogepant (CED0009467)

Record Information

Version

1.0

Creation Date

2026-04-06 16:43:52 UTC

Update Date

2026-08-22 08:48:38 UTC

SynCED ID

CED0009467

Secondary Accession Numbers

CHEM127725

Identification

Common Name

Ubrogepant

Class

Small Molecule

Description

Ubrogepant is an organic compound with the chemical formula C29H26F3N5O3. Ubrogepant belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 549.55 g/mol, Ubrogepant is a heavy molecule. It acts as an antagonist of the Calcitonin gene-related peptide type 1 receptor (CALCRL). In terms of application, it is found in healthcare, pharmaceuticals, and veterinary products as an analgesic. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆F₃N₅O₃

Average Molecular Mass

549.554 g/mol

Monoisotopic Mass

549.199 g/mol

CAS Registry Number

1374248-77-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1

InChI Key

DDOOFTLHJSMHLN-ZQHRPCGSSA-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

Not Available

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	splash10-0udi-0000090000-0cfe5a983cdb8891b7ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190170000-ca1059f86268a85b56f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01oy-1493110000-d4c775974e4f4f00f423	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-cf0099572a2416f866bf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1030290000-5ce776e3f083d87e95d4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0573-3393150000-6cb6bb1cf6148044bcba	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

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
migraine	Not Available	Not Available	A brain disease that is characterized by moderate to severe headaches, nausea, extreme sensitivity to light and sound and intense unilaterial throbbing or pulsing. (DO)	PMC12255647

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000370	Analgesics?Analgesics are a class of synthetic chemicals designed to alleviate pain.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	PubChem
CEDs000651	Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.	Textiles, leather & furnishings	PubChem

Pathways

2 pathwaysPathway Source: PathBank

Ubrogepant Drug Metabolism Action Pathway

Ubrogepant Predicted Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Calcitonin gene-related peptide type 1 receptor	Q9R1W5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.402 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Protein ADM2	Q7Z4H4	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.37 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	Calcitonin gene-related peptide 2	P10092	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.343 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.625 Statistical Significance 0.0984 Supporting Reference Compounds 1498 E-value 766.114
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.625 Statistical Significance 0.1003 Supporting Reference Compounds 1538 E-value 780.75
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.625 Statistical Significance 0.0695 Supporting Reference Compounds 1130 E-value 540.896
Click to view 3D structure	Sodium channel protein type 5 subunit alpha	Q14524	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.625 Statistical Significance 0.0161 Supporting Reference Compounds 139 E-value 125.182
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.625 Statistical Significance 0.1034 Supporting Reference Compounds 1245 E-value 804.805
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.625 Statistical Significance 0.0426 Supporting Reference Compounds 506 E-value 331.326
Click to view 3D structure	Calcitonin gene-related peptide type 1 receptor	Q16602	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.402 Statistical Significance 6.60e-04 Supporting Reference Compounds 11 E-value 5.13805
Click to view 3D structure	RalA-binding protein 1	Q62172	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.266 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.1445
Click to view 3D structure	Calcitonin gene-related peptide type 1 receptor	Q63118	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.425 Statistical Significance 1.30e-04 Supporting Reference Compounds 5 E-value 1.01204
Click to view 3D structure	Receptor (TNFRSF)-interacting serine-threonine kinase 1 (Predicted)	D3ZYL0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.245 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 1 E-value 47.8773
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.267 Low confidence Statistical Significance 0.0944 Supporting Reference Compounds 93 E-value 734.585
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.276 Low confidence Statistical Significance 0.1116 Supporting Reference Compounds 166 E-value 868.875
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P80299	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.267 Low confidence Statistical Significance 0.0282 Supporting Reference Compounds 29 E-value 219.535
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.265 Low confidence Statistical Significance 0.2293 Supporting Reference Compounds 337 E-value 1784.85
Click to view 3D structure	Receptor-interacting serine/threonine-protein kinase 1	Q13546	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.266 Low confidence Statistical Significance 0.1532 Supporting Reference Compounds 122 E-value 1192.81
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.263 Low confidence Statistical Significance 0.5481 Supporting Reference Compounds 927 E-value 4266.84
Click to view 3D structure	Serine palmitoyltransferase 3	Q9NUV7	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0141 Supporting Reference Compounds 1 E-value 110.001
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 5	Q9UNA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.239 Low confidence Statistical Significance 0.0679 Supporting Reference Compounds 79 E-value 528.44
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.263 Low confidence Statistical Significance 0.5374 Supporting Reference Compounds 668 E-value 4184.01
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.263 Low confidence Statistical Significance 0.655 Supporting Reference Compounds 1301 E-value 5099.51
Click to view 3D structure	Discoidin domain-containing receptor 2	Q16832	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.263 Low confidence Statistical Significance 0.2523 Supporting Reference Compounds 181 E-value 1964.06
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.239 Low confidence Statistical Significance 0.3213 Supporting Reference Compounds 400 E-value 2501.14